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

C23H21N5O2 — CID 135553349

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

4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553349) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135553349
• Molecular Formula: C23H21N5O2
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.17
• IUPAC Name: 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: [C-]#[N+]c1cc(C)c2nc(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)[nH]c2c1
• InChI: InChI=1S/C23H21N5O2/c1-14-10-16(24-2)12-19-21(14)28-22(27-19)20-18(8-9-25-23(20)30)26-17(13-29)11-15-6-4-3-5-7-15/h3-10,12,17,29H,11,13H2,1H3,(H,27,28)(H2,25,26,30)
• InChIKey: ZWDHFJJPIZWJKO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 98.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553349) is 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

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

The canonical SMILES for 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is [C-]#[N+]c1cc(C)c2nc(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)[nH]c2c1.

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

The InChIKey is ZWDHFJJPIZWJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-14-10-16(24-2)12-19-21(14)28-22(27-19)20-18(8-9-25-23(20)30)26-17(13-29)11-15-6-4-3-5-7-15/h3-10,12,17,29H,11,13H2,1H3,(H,27,28)(H2,25,26,30).

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

4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 399.45 g/mol, XLogP of 3.79, 6 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-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).