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

C27H30ClN5O3 — CID 135960712

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

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135960712) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135960712
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: COC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
• InChI: InChI=1S/C27H30ClN5O3/c1-16-12-19(33-10-7-20(36-2)8-11-33)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)17-4-3-5-18(28)13-17/h3-6,9,12-14,20,23,34H,7-8,10-11,15H2,1-2H3,(H,31,32)(H2,29,30,35)/t23-/m1/s1
• InChIKey: AZFITEALNSCCOH-HSZRJFAPSA-N
• XLogP: 4.64
• TPSA: 106.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135960712) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-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-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COC1CCN(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-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is AZFITEALNSCCOH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-16-12-19(33-10-7-20(36-2)8-11-33)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)17-4-3-5-18(28)13-17/h3-6,9,12-14,20,23,34H,7-8,10-11,15H2,1-2H3,(H,31,32)(H2,29,30,35)/t23-/m1/s1.

What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 508.02 g/mol, XLogP of 4.64, 7 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-(4-methoxypiperidin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).