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]cyclopropanecarboxamide

C30H33ClN6O3 — CID 135960719

IUPACN-[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]cyclopropanecarboxamide
SMILESCc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C30H33ClN6O3/c1-17-13-22(37-11-8-21(9-12-37)34-29(39)18-5-6-18)15-24-27(17)36-28(35-24)26-23(7-10-32-30(26)40)33-16-25(38)19-3-2-4-20(31)14-19/h2-4,7,10,13-15,18,21,25,38H,5-6,8-9,11-12,16H2,1H3,(H,34,39)(H,35,36)(H2,32,33,40)/t25-/m1/s1
InChIKeyKCSXXVMVRJMJFA-RUZDIDTESA-N
MW561.09 g/mol
LogP4.52
Rot. Bonds8

About 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]cyclopropanecarboxamide

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]cyclopropanecarboxamide (PubChem CID 135960719) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[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]cyclopropanecarboxamide
PubChem CID135960719
Molecular FormulaC30H33ClN6O3
Molecular Weight561.09 g/mol
Exact Mass560.23
IUPAC NameN-[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]cyclopropanecarboxamide
SMILESCc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C30H33ClN6O3/c1-17-13-22(37-11-8-21(9-12-37)34-29(39)18-5-6-18)15-24-27(17)36-28(35-24)26-23(7-10-32-30(26)40)33-16-25(38)19-3-2-4-20(31)14-19/h2-4,7,10,13-15,18,21,25,38H,5-6,8-9,11-12,16H2,1H3,(H,34,39)(H,35,36)(H2,32,33,40)/t25-/m1/s1
InChIKeyKCSXXVMVRJMJFA-RUZDIDTESA-N
XLogP4.52
TPSA126.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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
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
3-(6-(4-((1R,4S)-5-oxa-2-aza-bicyclo[2.2.1]heptan-2-yl)piperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-2-(3-chlorophenyl)-2-hydroxyethylamino)pyridin-2(1H)-one
CID 135960723

Frequently Asked Questions

What is the IUPAC name of 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]cyclopropanecarboxamide?
The IUPAC name of 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]cyclopropanecarboxamide (CID 135960719) is 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]cyclopropanecarboxamide.
What is the SMILES notation for 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]cyclopropanecarboxamide?
The canonical SMILES for 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]cyclopropanecarboxamide is Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 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]cyclopropanecarboxamide?
The InChIKey is KCSXXVMVRJMJFA-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-17-13-22(37-11-8-21(9-12-37)34-29(39)18-5-6-18)15-24-27(17)36-28(35-24)26-23(7-10-32-30(26)40)33-16-25(38)19-3-2-4-20(31)14-19/h2-4,7,10,13-15,18,21,25,38H,5-6,8-9,11-12,16H2,1H3,(H,34,39)(H,35,36)(H2,32,33,40)/t25-/m1/s1.
What are the key properties of 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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide has a molecular weight of 561.09 g/mol, XLogP of 4.52, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]cyclopropanecarboxamide is sourced from PubChem (CID 135960719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).