4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C32H30N6O3 — CID 135553308

About 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553308) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135553308
• Molecular Formula: C32H30N6O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.24
• IUPAC Name: 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)Cc4ccc(OCc5ccccc5)cc4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C32H30N6O3/c1-21-15-25(38-14-13-33-20-38)17-28-30(21)37-31(36-28)29-27(11-12-34-32(29)40)35-24(18-39)16-22-7-9-26(10-8-22)41-19-23-5-3-2-4-6-23/h2-15,17,20,24,39H,16,18-19H2,1H3,(H,36,37)(H2,34,35,40)
• InChIKey: OAXSESNYEGHIEX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 120.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553308) is 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC(CO)Cc4ccc(OCc5ccccc5)cc4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The InChIKey is OAXSESNYEGHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-21-15-25(38-14-13-33-20-38)17-28-30(21)37-31(36-28)29-27(11-12-34-32(29)40)35-24(18-39)16-22-7-9-26(10-8-22)41-19-23-5-3-2-4-6-23/h2-15,17,20,24,39H,16,18-19H2,1H3,(H,36,37)(H2,34,35,40).

What are the key properties of 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 546.63 g/mol, XLogP of 5.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).