2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C34H28N6O2 — CID 11295833

About 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11295833) has the molecular formula C34H28N6O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

• Compound Name: 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• PubChem CID: 11295833
• Molecular Formula: C34H28N6O2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
• SMILES: Cc1ncc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)n1Cc1ccccc1
• InChI: InChI=1S/C34H28N6O2/c1-21-35-18-29(39(21)19-22-7-3-2-4-8-22)25-16-36-34(37-17-25)40-20-27-31(38-28-10-6-5-9-26(28)33(27)41)32(40)24-11-12-30-23(15-24)13-14-42-30/h2-12,15-18,32H,13-14,19-20H2,1H3,(H,38,41)
• InChIKey: DSHDAYCKUUJXPF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The IUPAC name of 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11295833) is 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

What is the SMILES notation for 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The canonical SMILES for 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is Cc1ncc(-c2cnc(N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)CCO4)nc2)n1Cc1ccccc1.

What is the InChIKey of 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

The InChIKey is DSHDAYCKUUJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O2/c1-21-35-18-29(39(21)19-22-7-3-2-4-8-22)25-16-36-34(37-17-25)40-20-27-31(38-28-10-6-5-9-26(28)33(27)41)32(40)24-11-12-30-23(15-24)13-14-42-30/h2-12,15-18,32H,13-14,19-20H2,1H3,(H,38,41).

What are the key properties of 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?

2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 552.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-benzyl-2-methylimidazol-4-yl)pyrimidin-2-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11295833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).