3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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

C99H116Cl3N17O13 — CID 158747934

IUPAC3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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
SMILESCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6ccc(OC)c(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C(=O)C5CC5)CC4)cc3[nH]2)cc1Cl.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C5CCN(C(C)=O)CC5)CC4)cc3[nH]2)cc1Cl
InChIInChI=1S/C34H41ClN6O5.C34H41ClN6O4.C31H34ClN5O4/c1-20-16-23(21-7-12-40(13-8-21)24-9-14-41(15-10-24)34(44)46-3)18-27-31(20)39-32(38-27)30-26(6-11-36-33(30)43)37-19-28(42)22-4-5-29(45-2)25(35)17-22;1-20-16-24(22-7-12-41(13-8-22)25-9-14-40(15-10-25)21(2)42)18-28-32(20)39-33(38-28)31-27(6-11-36-34(31)44)37-19-29(43)23-4-5-30(45-3)26(35)17-23;1-17-13-21(18-8-11-37(12-9-18)31(40)19-3-4-19)15-24-28(17)36-29(35-24)27-23(7-10-33-30(27)39)34-16-25(38)20-5-6-26(41-2)22(32)14-20/h4-6,11,16-18,21,24,28,42H,7-10,12-15,19H2,1-3H3,(H,38,39)(H2,36,37,43);4-6,11,16-18,22,25,29,43H,7-10,12-15,19H2,1-3H3,(H,38,39)(H2,36,37,44);5-7,10,13-15,18-19,25,38H,3-4,8-9,11-12,16H2,1-2H3,(H,35,36)(H2,33,34,39)/t28-;29-;25-/m111/s1
InChIKeyINCNQAWYLUMFNZ-LKXQDFHYSA-N
MW1858.48 g/mol
LogP15.82
Rot. Bonds24

About 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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

3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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 (PubChem CID 158747934) has the molecular formula C99H116Cl3N17O13 and a molecular weight of 1858.48 g/mol. Its IUPAC name is 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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.

Molecular Properties

Compound Name3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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
PubChem CID158747934
Molecular FormulaC99H116Cl3N17O13
Molecular Weight1858.48 g/mol
Exact Mass1855.80
IUPAC Name3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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
SMILESCOC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6ccc(OC)c(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C(=O)C5CC5)CC4)cc3[nH]2)cc1Cl.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C5CCN(C(C)=O)CC5)CC4)cc3[nH]2)cc1Cl
InChIInChI=1S/C34H41ClN6O5.C34H41ClN6O4.C31H34ClN5O4/c1-20-16-23(21-7-12-40(13-8-21)24-9-14-41(15-10-24)34(44)46-3)18-27-31(20)39-32(38-27)30-26(6-11-36-33(30)43)37-19-28(42)22-4-5-29(45-2)25(35)17-22;1-20-16-24(22-7-12-41(13-8-22)25-9-14-40(15-10-25)21(2)42)18-28-32(20)39-33(38-28)31-27(6-11-36-34(31)44)37-19-29(43)23-4-5-30(45-3)26(35)17-23;1-17-13-21(18-8-11-37(12-9-18)31(40)19-3-4-19)15-24-28(17)36-29(35-24)27-23(7-10-33-30(27)39)34-16-25(38)20-5-6-26(41-2)22(32)14-20/h4-6,11,16-18,21,24,28,42H,7-10,12-15,19H2,1-3H3,(H,38,39)(H2,36,37,43);4-6,11,16-18,22,25,29,43H,7-10,12-15,19H2,1-3H3,(H,38,39)(H2,36,37,44);5-7,10,13-15,18-19,25,38H,3-4,8-9,11-12,16H2,1-2H3,(H,35,36)(H2,33,34,39)/t28-;29-;25-/m111/s1
InChIKeyINCNQAWYLUMFNZ-LKXQDFHYSA-N
XLogP15.82
TPSA385.73 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001858.48
LogP ≤ 515.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Analyze 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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?
The IUPAC name of 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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 158747934) is 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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.
What is the SMILES notation for 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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?
The canonical SMILES for 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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 is COC(=O)N1CCC(N2CCC(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6ccc(OC)c(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C(=O)C5CC5)CC4)cc3[nH]2)cc1Cl.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C5CCN(C(C)=O)CC5)CC4)cc3[nH]2)cc1Cl.
What is the InChIKey of 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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?
The InChIKey is INCNQAWYLUMFNZ-LKXQDFHYSA-N. The full InChI is InChI=1S/C34H41ClN6O5.C34H41ClN6O4.C31H34ClN5O4/c1-20-16-23(21-7-12-40(13-8-21)24-9-14-41(15-10-24)34(44)46-3)18-27-31(20)39-32(38-27)30-26(6-11-36-33(30)43)37-19-28(42)22-4-5-29(45-2)25(35)17-22;1-20-16-24(22-7-12-41(13-8-22)25-9-14-40(15-10-25)21(2)42)18-28-32(20)39-33(38-28)31-27(6-11-36-34(31)44)37-19-29(43)23-4-5-30(45-3)26(35)17-23;1-17-13-21(18-8-11-37(12-9-18)31(40)19-3-4-19)15-24-28(17)36-29(35-24)27-23(7-10-33-30(27)39)34-16-25(38)20-5-6-26(41-2)22(32)14-20/h4-6,11,16-18,21,24,28,42H,7-10,12-15,19H2,1-3H3,(H,38,39)(H2,36,37,43);4-6,11,16-18,22,25,29,43H,7-10,12-15,19H2,1-3H3,(H,38,39)(H2,36,37,44);5-7,10,13-15,18-19,25,38H,3-4,8-9,11-12,16H2,1-2H3,(H,35,36)(H2,33,34,39)/t28-;29-;25-/m111/s1.
What are the key properties of 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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?
3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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 has a molecular weight of 1858.48 g/mol, XLogP of 15.82, 24 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;methyl 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 is sourced from PubChem (CID 158747934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).