benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C32H27BrN4O3 — CID 90182461

About benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 90182461) has the molecular formula C32H27BrN4O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 90182461
• Molecular Formula: C32H27BrN4O3
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.13
• IUPAC Name: benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: Cn1c(=O)n(-c2ccc(C3=CC4CCC(C3)N4C(=O)OCc3ccccc3)cc2)c2c3cc(Br)ccc3ncc21
• InChI: InChI=1S/C32H27BrN4O3/c1-35-29-18-34-28-14-9-23(33)17-27(28)30(29)37(31(35)38)24-10-7-21(8-11-24)22-15-25-12-13-26(16-22)36(25)32(39)40-19-20-5-3-2-4-6-20/h2-11,14-15,17-18,25-26H,12-13,16,19H2,1H3
• InChIKey: QYKDUJCGDHQVMA-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 90182461) is benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cn1c(=O)n(-c2ccc(C3=CC4CCC(C3)N4C(=O)OCc3ccccc3)cc2)c2c3cc(Br)ccc3ncc21.

What is the InChIKey of benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is QYKDUJCGDHQVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O3/c1-35-29-18-34-28-14-9-23(33)17-27(28)30(29)37(31(35)38)24-10-7-21(8-11-24)22-15-25-12-13-26(16-22)36(25)32(39)40-19-20-5-3-2-4-6-20/h2-11,14-15,17-18,25-26H,12-13,16,19H2,1H3.

What are the key properties of benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 595.50 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 90182461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).