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

C26H32N6O2 — CID 71495761

IUPAC7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(N2CCC[C@@H](N)C2)c2c(c1)n(C)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C26H32N6O2/c1-4-30(5-2)25(33)20-13-22-24(23(14-20)31-12-8-11-21(28)17-31)32(26(34)29(22)3)16-19-10-7-6-9-18(19)15-27/h6-7,9-10,13-14,21H,4-5,8,11-12,16-17,28H2,1-3H3/t21-/m1/s1
InChIKeyGASFEAODAXZDAS-OAQYLSRUSA-N
MW460.58 g/mol
LogP2.67
Rot. Bonds6

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

7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide (PubChem CID 71495761) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
PubChem CID71495761
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(N2CCC[C@@H](N)C2)c2c(c1)n(C)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C26H32N6O2/c1-4-30(5-2)25(33)20-13-22-24(23(14-20)31-12-8-11-21(28)17-31)32(26(34)29(22)3)16-19-10-7-6-9-18(19)15-27/h6-7,9-10,13-14,21H,4-5,8,11-12,16-17,28H2,1-3H3/t21-/m1/s1
InChIKeyGASFEAODAXZDAS-OAQYLSRUSA-N
XLogP2.67
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,3-dimethyl-N-(oxan-4-yl)-2-oxobenzimidazole-5-carboxamide
CID 71495554
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-[(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-[[7-(3-aminopiperidin-1-yl)-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 77473662
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-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxoimidazo[5,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 58224049
6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-5-ethyl-N-(2-methoxyethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 70307219

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide?
The IUPAC name of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide (CID 71495761) is 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide.
What is the SMILES notation for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide?
The canonical SMILES for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide is CCN(CC)C(=O)c1cc(N2CCC[C@@H](N)C2)c2c(c1)n(C)c(=O)n2Cc1ccccc1C#N.
What is the InChIKey of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide?
The InChIKey is GASFEAODAXZDAS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-4-30(5-2)25(33)20-13-22-24(23(14-20)31-12-8-11-21(28)17-31)32(26(34)29(22)3)16-19-10-7-6-9-18(19)15-27/h6-7,9-10,13-14,21H,4-5,8,11-12,16-17,28H2,1-3H3/t21-/m1/s1.
What are the key properties of 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide?
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 71495761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).