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

C22H20N6O2 — CID 135553368

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

4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553368) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135553368
• Molecular Formula: C22H20N6O2
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.16
• IUPAC Name: 4-[(1-hydroxy-3-pyridin-3-ylpropan-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)Cc4cccnc4)cc[nH]c3=O)[nH]c2c1
• InChI: InChI=1S/C22H20N6O2/c1-13-8-15(23-2)10-18-20(13)28-21(27-18)19-17(5-7-25-22(19)30)26-16(12-29)9-14-4-3-6-24-11-14/h3-8,10-11,16,29H,9,12H2,1H3,(H,27,28)(H2,25,26,30)
• InChIKey: MOQRERASRHSHTN-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 111.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553368) is 4-[(1-hydroxy-3-pyridin-3-ylpropan-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-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[(1-hydroxy-3-pyridin-3-ylpropan-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)Cc4cccnc4)cc[nH]c3=O)[nH]c2c1.

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

The InChIKey is MOQRERASRHSHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-13-8-15(23-2)10-18-20(13)28-21(27-18)19-17(5-7-25-22(19)30)26-16(12-29)9-14-4-3-6-24-11-14/h3-8,10-11,16,29H,9,12H2,1H3,(H,27,28)(H2,25,26,30).

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

4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 400.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-hydroxy-3-pyridin-3-ylpropan-2-yl)amino]-3-(6-isocyano-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).