1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one

C21H25N3O2 — CID 169164212

About 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one

1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one (PubChem CID 169164212) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one
• PubChem CID: 169164212
• Molecular Formula: C21H25N3O2
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.19
• IUPAC Name: 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one
• SMILES: CC(C)(C)CCC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc2ccccc2o1
• InChI: InChI=1S/C21H25N3O2/c1-21(2,3)10-8-18(25)24-11-9-15-19(23-13-22-15)20(24)17-12-14-6-4-5-7-16(14)26-17/h4-7,12-13,20H,8-11H2,1-3H3,(H,22,23)/t20-/m0/s1
• InChIKey: NMEMAZBJDXZROQ-FQEVSTJZSA-N
• XLogP: 4.46
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one?

The IUPAC name of 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one (CID 169164212) is 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one.

What is the SMILES notation for 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one?

The canonical SMILES for 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc2ccccc2o1.

What is the InChIKey of 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one?

The InChIKey is NMEMAZBJDXZROQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2,3)10-8-18(25)24-11-9-15-19(23-13-22-15)20(24)17-12-14-6-4-5-7-16(14)26-17/h4-7,12-13,20H,8-11H2,1-3H3,(H,22,23)/t20-/m0/s1.

What are the key properties of 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one?

1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-(1-benzofuran-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 169164212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).