Metabolite Lonafarnib metabolite M2

Name

Lonafarnib metabolite M2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C0533KA81Q

CAS number

Not Available

Weight

Average: 636.81
Monoisotopic: 634.03458

Chemical Formula

C₂₇H₂₉Br₂ClN₄O₂

InChI Key

LFMHBVCTCNNODE-ZRSRXRGLSA-N

InChI

InChI=1S/C27H29Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h3,7,12-17,25H,1-2,4-6,8-11H2,(H2,31,36)/t16?,25-/m1/s1

IUPAC Name

4-(2-{4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyridine-1-carboxamide

SMILES

NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2C3=C(CCC4=C2C(Br)=CC(Cl)=C4)C=C(Br)C=N3)C=C1

Reactions

Lonafarnib

Lonafarnib metabolite M1
- Lonafarnib metabolite M1
  
  Lonafarnib metabolite M2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000019000-ffad3d113dcde9768381
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000009000-46909d318907307004f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0000139000-d264faee4d9b8b7ae7f7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-5200079000-8856c28853d28053e6e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05du-0100294000-c568e253813b18fcb1a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01oy-9000351000-ca57b90715cd0c56bda2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.70424	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.09978	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.01233	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9390912

Predicted Properties

Property	Value	Source
Water Solubility	0.000718 mg/mL	ALOGPS
logP	5.08	ALOGPS
logP	4.75	Chemaxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.55	Chemaxon
pKa (Strongest Basic)	3.28	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	79.53 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	149.41 m³·mol^-1	Chemaxon
Polarizability	59.55 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Lonafarnib metabolite M2

Structure for Lonafarnib metabolite M2

Collision Cross Sections (CCS)