4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C29H28N4O2 — CID 135553333

About 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135553333) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135553333
• Molecular Formula: C29H28N4O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.22
• IUPAC Name: 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: Cc1ccc(-c2cc(C)c3nc(-c4c(NC(CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1
• InChI: InChI=1S/C29H28N4O2/c1-18-8-10-21(11-9-18)22-14-19(2)27-25(16-22)32-28(33-27)26-24(12-13-30-29(26)35)31-23(17-34)15-20-6-4-3-5-7-20/h3-14,16,23,34H,15,17H2,1-2H3,(H,32,33)(H2,30,31,35)
• InChIKey: IUTBKLSAARPRKM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135553333) is 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1ccc(-c2cc(C)c3nc(-c4c(NC(CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1.

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

The InChIKey is IUTBKLSAARPRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-18-8-10-21(11-9-18)22-14-19(2)27-25(16-22)32-28(33-27)26-24(12-13-30-29(26)35)31-23(17-34)15-20-6-4-3-5-7-20/h3-14,16,23,34H,15,17H2,1-2H3,(H,32,33)(H2,30,31,35).

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

4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 464.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-[4-methyl-6-(4-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135553333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).