3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C118H142Cl4N24O11 — CID 161166328

IUPAC3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(C2CCC[C@@H](NCCN)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(CCN(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H36ClN5O4.C30H37ClN6O2.C29H35ClN6O2.C28H34ClN7O3/c1-18-14-21(19-9-12-37(13-10-19)30(40)41-31(2,3)4)16-24-27(18)36-28(35-24)26-23(8-11-33-29(26)39)34-17-25(38)20-6-5-7-22(32)15-20;1-19-15-22(20-8-11-37(12-9-20)14-13-36(2)3)17-25-28(19)35-29(34-25)27-24(7-10-32-30(27)39)33-18-26(38)21-5-4-6-23(31)16-21;1-17-12-20(18-4-3-7-22(14-18)32-11-9-31)15-24-27(17)36-28(35-24)26-23(8-10-33-29(26)38)34-16-25(37)19-5-2-6-21(30)13-19;1-17-13-19(18-6-10-35(11-7-18)27(38)39-28(2,3)4)14-22-24(17)34-25(33-22)23-21(5-8-31-26(23)37)30-9-12-36-16-20(29)15-32-36/h5-8,11,14-16,19,25,38H,9-10,12-13,17H2,1-4H3,(H,35,36)(H2,33,34,39);4-7,10,15-17,20,26,38H,8-9,11-14,18H2,1-3H3,(H,34,35)(H2,32,33,39);2,5-6,8,10,12-13,15,18,22,25,32,37H,3-4,7,9,11,14,16,31H2,1H3,(H,35,36)(H2,33,34,38);5,8,13-16,18H,6-7,9-12H2,1-4H3,(H,33,34)(H2,30,31,37)/t25-;26-;18?,22-,25-;/m111./s1
InChIKeyUQOWXKDIADWILT-QRPYXCERSA-N
MW2214.40 g/mol
LogP20.81
Rot. Bonds30

About 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 161166328) has the molecular formula C118H142Cl4N24O11 and a molecular weight of 2214.40 g/mol. Its IUPAC name is 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID161166328
Molecular FormulaC118H142Cl4N24O11
Molecular Weight2214.40 g/mol
Exact Mass2211.00
IUPAC Name3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(C2CCC[C@@H](NCCN)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(CCN(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H36ClN5O4.C30H37ClN6O2.C29H35ClN6O2.C28H34ClN7O3/c1-18-14-21(19-9-12-37(13-10-19)30(40)41-31(2,3)4)16-24-27(18)36-28(35-24)26-23(8-11-33-29(26)39)34-17-25(38)20-6-5-7-22(32)15-20;1-19-15-22(20-8-11-37(12-9-20)14-13-36(2)3)17-25-28(19)35-29(34-25)27-24(7-10-32-30(27)39)33-18-26(38)21-5-4-6-23(31)16-21;1-17-12-20(18-4-3-7-22(14-18)32-11-9-31)15-24-27(17)36-28(35-24)26-23(8-10-33-29(26)38)34-16-25(37)19-5-2-6-21(30)13-19;1-17-13-19(18-6-10-35(11-7-18)27(38)39-28(2,3)4)14-22-24(17)34-25(33-22)23-21(5-8-31-26(23)37)30-9-12-36-16-20(29)15-32-36/h5-8,11,14-16,19,25,38H,9-10,12-13,17H2,1-4H3,(H,35,36)(H2,33,34,39);4-7,10,15-17,20,26,38H,8-9,11-14,18H2,1-3H3,(H,34,35)(H2,32,33,39);2,5-6,8,10,12-13,15,18,22,25,32,37H,3-4,7,9,11,14,16,31H2,1H3,(H,35,36)(H2,33,34,38);5,8,13-16,18H,6-7,9-12H2,1-4H3,(H,33,34)(H2,30,31,37)/t25-;26-;18?,22-,25-;/m111./s1
InChIKeyUQOWXKDIADWILT-QRPYXCERSA-N
XLogP20.81
TPSA476.40 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002214.40
LogP ≤ 520.81
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

Analyze 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[1-[(5R)-5-aminooxolan-3-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-chloropyrazol-1-yl)ethylamino]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-2,2,6,6-tetramethyl-3H-pyridin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)-6-(trifluoromethyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 157788746
4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;bis(4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4-methoxycyclohexyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one)
CID 160183763
4-[[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(3-fluoro-2-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 160625014
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(6-pyrazol-1-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 157083198
4-[2-(5-chloro-4-methoxypyrazol-1-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carbaldehyde;3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[2-(4-methoxypyrazol-1-yl)ethylamino]-1H-pyridin-2-one
CID 157149574
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethanimidoyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(6-prop-2-enyl-2,6-diazaspiro[3.3]heptan-2-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 157464166
4-[2-(5-chloro-1-methylimidazol-4-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-methoxyethyl 4-[4-[2-[4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 157717287
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(2-fluoro-3-methoxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(1,3-oxazol-2-ylmethyl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 3-[4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]propanoate
CID 157769107
tert-butyl 2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]acetate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-hydroxypropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;2-[4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 157793437
tert-butyl 4-[2-[4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-(4-methyl-6-piperidin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-(1-methylsulfonylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 157899518
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 158428645
4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-hydroxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[4-methyl-6-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 158666673

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 161166328) is 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(C2CCC[C@@H](NCCN)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.Cc1cc(C2CCN(CCN(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is UQOWXKDIADWILT-QRPYXCERSA-N. The full InChI is InChI=1S/C31H36ClN5O4.C30H37ClN6O2.C29H35ClN6O2.C28H34ClN7O3/c1-18-14-21(19-9-12-37(13-10-19)30(40)41-31(2,3)4)16-24-27(18)36-28(35-24)26-23(8-11-33-29(26)39)34-17-25(38)20-6-5-7-22(32)15-20;1-19-15-22(20-8-11-37(12-9-20)14-13-36(2)3)17-25-28(19)35-29(34-25)27-24(7-10-32-30(27)39)33-18-26(38)21-5-4-6-23(31)16-21;1-17-12-20(18-4-3-7-22(14-18)32-11-9-31)15-24-27(17)36-28(35-24)26-23(8-10-33-29(26)38)34-16-25(37)19-5-2-6-21(30)13-19;1-17-13-19(18-6-10-35(11-7-18)27(38)39-28(2,3)4)14-22-24(17)34-25(33-22)23-21(5-8-31-26(23)37)30-9-12-36-16-20(29)15-32-36/h5-8,11,14-16,19,25,38H,9-10,12-13,17H2,1-4H3,(H,35,36)(H2,33,34,39);4-7,10,15-17,20,26,38H,8-9,11-14,18H2,1-3H3,(H,34,35)(H2,32,33,39);2,5-6,8,10,12-13,15,18,22,25,32,37H,3-4,7,9,11,14,16,31H2,1H3,(H,35,36)(H2,33,34,38);5,8,13-16,18H,6-7,9-12H2,1-4H3,(H,33,34)(H2,30,31,37)/t25-;26-;18?,22-,25-;/m111./s1.
What are the key properties of 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 2214.40 g/mol, XLogP of 20.81, 30 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R)-3-(2-aminoethylamino)cyclohexyl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;tert-butyl 4-[2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidine-1-carboxylate;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 161166328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).