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

C27H30ClN5O2 — CID 135875708

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

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135875708) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135875708
• Molecular Formula: C27H30ClN5O2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C27H30ClN5O2/c1-16-12-19(17-7-10-33(2)11-8-17)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)18-4-3-5-20(28)13-18/h3-6,9,12-14,17,23,34H,7-8,10-11,15H2,1-2H3,(H,31,32)(H2,29,30,35)/t23-/m1/s1
• InChIKey: RNSWXWFQTKBNOT-HSZRJFAPSA-N
• XLogP: 4.83
• TPSA: 97.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135875708) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is RNSWXWFQTKBNOT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-16-12-19(17-7-10-33(2)11-8-17)14-22-25(16)32-26(31-22)24-21(6-9-29-27(24)35)30-15-23(34)18-4-3-5-20(28)13-18/h3-6,9,12-14,17,23,34H,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-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 492.02 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135875708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).