4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C31H35ClN6O3 — CID 135960723

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCC(N3C[C@@H]4C[C@@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H35ClN6O3/c1-18-11-22(37-9-6-21(7-10-37)38-16-24-13-23(38)17-41-24)14-26-29(18)36-30(35-26)28-25(5-8-33-31(28)40)34-15-27(39)19-3-2-4-20(32)12-19/h2-5,8,11-12,14,21,23-24,27,39H,6-7,9-10,13,15-17H2,1H3,(H,35,36)(H2,33,34,40)/t23-,24+,27-/m1/s1
InChIKeyLVOHHKIFPDWJJY-ONBPZOJHSA-N
MW575.11 g/mol
LogP4.47
Rot. Bonds7

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135960723) has the molecular formula C31H35ClN6O3 and a molecular weight of 575.11 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135960723
Molecular FormulaC31H35ClN6O3
Molecular Weight575.11 g/mol
Exact Mass574.25
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCC(N3C[C@@H]4C[C@@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H35ClN6O3/c1-18-11-22(37-9-6-21(7-10-37)38-16-24-13-23(38)17-41-24)14-26-29(18)36-30(35-26)28-25(5-8-33-31(28)40)34-15-27(39)19-3-2-4-20(32)12-19/h2-5,8,11-12,14,21,23-24,27,39H,6-7,9-10,13,15-17H2,1H3,(H,35,36)(H2,33,34,40)/t23-,24+,27-/m1/s1
InChIKeyLVOHHKIFPDWJJY-ONBPZOJHSA-N
XLogP4.47
TPSA109.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.11
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one 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

Bms-536924
CID 135440466
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one
CID 135875708
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-{6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}-1,2-dihydropyridin-2-one
CID 135875709
4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-{6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazol-2-yl}-1,2-dihydropyridin-2-one
CID 135875710
methyl N-[1-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]carbamate
CID 135960720
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960711
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960712
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-(2-methoxyethoxy)piperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960713
4-((S)-2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(4-methyl-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960715
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-(dimethylamino)piperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960717
(S)-N-(1-(2-(4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-4-yl)cyclopropanecarboxamide
CID 135960719
3-[6-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 135960721

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135960723) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(N2CCC(N3C[C@@H]4C[C@@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is LVOHHKIFPDWJJY-ONBPZOJHSA-N. The full InChI is InChI=1S/C31H35ClN6O3/c1-18-11-22(37-9-6-21(7-10-37)38-16-24-13-23(38)17-41-24)14-26-29(18)36-30(35-26)28-25(5-8-33-31(28)40)34-15-27(39)19-3-2-4-20(32)12-19/h2-5,8,11-12,14,21,23-24,27,39H,6-7,9-10,13,15-17H2,1H3,(H,35,36)(H2,33,34,40)/t23-,24+,27-/m1/s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 575.11 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-[(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).