7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide

C28H34N6O3 — CID 71495554

IUPAC7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCN(C(=O)c1cc(N2CCC[C@@H](N)C2)c2c(c1)n(C)c(=O)n2Cc1ccccc1C#N)C1CCOCC1
InChIInChI=1S/C28H34N6O3/c1-31(23-9-12-37-13-10-23)27(35)21-14-24-26(25(15-21)33-11-5-8-22(30)18-33)34(28(36)32(24)2)17-20-7-4-3-6-19(20)16-29/h3-4,6-7,14-15,22-23H,5,8-13,17-18,30H2,1-2H3/t22-/m1/s1
InChIKeyOCNVLBKDRIBSHX-JOCHJYFZSA-N
MW502.62 g/mol
LogP2.44
Rot. Bonds5

About 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide

7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 71495554) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
PubChem CID71495554
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
SMILESCN(C(=O)c1cc(N2CCC[C@@H](N)C2)c2c(c1)n(C)c(=O)n2Cc1ccccc1C#N)C1CCOCC1
InChIInChI=1S/C28H34N6O3/c1-31(23-9-12-37-13-10-23)27(35)21-14-24-26(25(15-21)33-11-5-8-22(30)18-33)34(28(36)32(24)2)17-20-7-4-3-6-19(20)16-29/h3-4,6-7,14-15,22-23H,5,8-13,17-18,30H2,1-2H3/t22-/m1/s1
InChIKeyOCNVLBKDRIBSHX-JOCHJYFZSA-N
XLogP2.44
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
CID 71495761
2-[[7-(3-aminopiperidin-1-yl)-5-(dimethylamino)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 70975546
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 53312325
2-[[7-(3-aminopiperidin-1-yl)-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 77473662
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 118712519
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuteriomethyl)pyrimidin-1-yl]methyl]benzonitrile
CID 71313111
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]benzonitrile
CID 129009613
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;3-(diaminomethylidene)-1,1-dimethylguanidine;hydrochloride
CID 71300638
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 58224049

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide (CID 71495554) is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide is CN(C(=O)c1cc(N2CCC[C@@H](N)C2)c2c(c1)n(C)c(=O)n2Cc1ccccc1C#N)C1CCOCC1.
What is the InChIKey of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
The InChIKey is OCNVLBKDRIBSHX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-31(23-9-12-37-13-10-23)27(35)21-14-24-26(25(15-21)33-11-5-8-22(30)18-33)34(28(36)32(24)2)17-20-7-4-3-6-19(20)16-29/h3-4,6-7,14-15,22-23H,5,8-13,17-18,30H2,1-2H3/t22-/m1/s1.
What are the key properties of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide?
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 71495554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).