Metabolite norcisapride

Name

norcisapride

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 313.78
Monoisotopic: 313.119319228

Chemical Formula

C₁₄H₂₀ClN₃O₃

InChI Key

OMLDMGPCWMBPAN-YPMHNXCESA-N

InChI

InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1

IUPAC Name

4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide

SMILES

CO[C@H]1CNCC[C@H]1N=C(O)C1=C(OC)C=C(N)C(Cl)=C1

Reactions

Cisapride

norcisapride

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03dr-7950000000-74b28b56bf109763b643
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0049000000-013101c8ee0e2e33c5af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0092000000-cb20e781d8cf645b5c91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0195000000-f8ffbc1b0c33d175e716
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-2394000000-60562aa2441a84427ac1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008i-0910000000-87b8a1ef24215755caef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9450000000-d3e1deebd133d06941e2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0049000000-013101c8ee0e2e33c5af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0092000000-cb20e781d8cf645b5c91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0195000000-f8ffbc1b0c33d175e716
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-2394000000-60562aa2441a84427ac1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008i-0910000000-87b8a1ef24215755caef
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9450000000-d3e1deebd133d06941e2
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.6790983	predicted	DarkChem Lite v0.1.0
[M-H]-	173.6144	predicted	DeepCCS 1.0 (2019)
[M-H]-	169.6790983	predicted	DarkChem Lite v0.1.0
[M-H]-	173.6144	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.0447983	predicted	DarkChem Lite v0.1.0
[M+H]+	175.97247	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.0447983	predicted	DarkChem Lite v0.1.0
[M+H]+	175.97247	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.6913983	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.11859	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.6913983	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.11859	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061018
ChemSpider: 187437
ChEMBL: CHEMBL2107465
ZINC: ZINC000000404160

Predicted Properties

Property	Value	Source
Water Solubility	0.299 mg/mL	ALOGPS
logP	0.5	ALOGPS
logP	0.26	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.58	Chemaxon
pKa (Strongest Basic)	9.32	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	85.61 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	82.01 m³·mol^-1	Chemaxon
Polarizability	32.32 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite norcisapride

Structure for norcisapride

Collision Cross Sections (CCS)