4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C29H34ClN5O3 — CID 135875709

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCOCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C29H34ClN5O3/c1-18-14-21(19-7-10-35(11-8-19)12-13-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)20-4-3-5-22(30)15-20/h3-6,9,14-16,19,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37)/t25-/m1/s1
InChIKeyPSHCEXAQPYCQDU-RUZDIDTESA-N
MW536.08 g/mol
LogP4.85
Rot. Bonds9

About 4-[[(2S)-2-(3-chlorophenyl)-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-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135875709) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID135875709
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCOCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C29H34ClN5O3/c1-18-14-21(19-7-10-35(11-8-19)12-13-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)20-4-3-5-22(30)15-20/h3-6,9,14-16,19,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37)/t25-/m1/s1
InChIKeyPSHCEXAQPYCQDU-RUZDIDTESA-N
XLogP4.85
TPSA106.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135875709) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is PSHCEXAQPYCQDU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-18-14-21(19-7-10-35(11-8-19)12-13-38-2)16-24-27(18)34-28(33-24)26-23(6-9-31-29(26)37)32-17-25(36)20-4-3-5-22(30)15-20/h3-6,9,14-16,19,25,36H,7-8,10-13,17H2,1-2H3,(H,33,34)(H2,31,32,37)/t25-/m1/s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-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-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 536.08 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135875709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).