benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C39H31N5O3 — CID 90182416

About benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90182416) has the molecular formula C39H31N5O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90182416
• Molecular Formula: C39H31N5O3
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.24
• IUPAC Name: benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cn1c(=O)n(-c2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
• InChI: InChI=1S/C39H31N5O3/c1-42-36-24-41-35-16-13-29(31-21-30-9-5-6-10-34(30)40-23-31)22-33(35)37(36)44(38(42)45)32-14-11-27(12-15-32)28-17-19-43(20-18-28)39(46)47-25-26-7-3-2-4-8-26/h2-17,21-24H,18-20,25H2,1H3
• InChIKey: RZPYXODZHBGRJC-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 82.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90182416) is benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1c(=O)n(-c2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21.

What is the InChIKey of benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is RZPYXODZHBGRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O3/c1-42-36-24-41-35-16-13-29(31-21-30-9-5-6-10-34(30)40-23-31)22-33(35)37(36)44(38(42)45)32-14-11-27(12-15-32)28-17-19-43(20-18-28)39(46)47-25-26-7-3-2-4-8-26/h2-17,21-24H,18-20,25H2,1H3.

What are the key properties of benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90182416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).