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

C26H27ClN6O3 — CID 135681563

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

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135681563) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135681563
• Molecular Formula: C26H27ClN6O3
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: Cc1cc(C(=O)N2CCNCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C26H27ClN6O3/c1-15-11-17(26(36)33-9-7-28-8-10-33)13-20-23(15)32-24(31-20)22-19(5-6-29-25(22)35)30-14-21(34)16-3-2-4-18(27)12-16/h2-6,11-13,21,28,34H,7-10,14H2,1H3,(H,31,32)(H2,29,30,35)
• InChIKey: XPVYVCSCSGEOQM-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 126.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135681563) is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(C(=O)N2CCNCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

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

The InChIKey is XPVYVCSCSGEOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-15-11-17(26(36)33-9-7-28-8-10-33)13-20-23(15)32-24(31-20)22-19(5-6-29-25(22)35)30-14-21(34)16-3-2-4-18(27)12-16/h2-6,11-13,21,28,34H,7-10,14H2,1H3,(H,31,32)(H2,29,30,35).

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

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 506.99 g/mol, XLogP of 3.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(piperazine-1-carbonyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135681563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).