[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate

C38H31N5O3 — CID 58441587

About [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate

[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate (PubChem CID 58441587) has the molecular formula C38H31N5O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate
• PubChem CID: 58441587
• Molecular Formula: C38H31N5O3
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.24
• IUPAC Name: [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C)(C)C#Cc1cc2ncc3c(c2cc1-c1cnc2ccccc2c1)n(-c1ccc(C(C)(C)C#N)cc1)c(=O)n3C
• InChI: InChI=1S/C38H31N5O3/c1-7-34(44)46-38(4,5)17-16-24-19-32-30(20-29(24)26-18-25-10-8-9-11-31(25)40-21-26)35-33(22-41-32)42(6)36(45)43(35)28-14-12-27(13-15-28)37(2,3)23-39/h7-15,18-22H,1H2,2-6H3
• InChIKey: OIQOFBRIDVGAGU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 102.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate?

The IUPAC name of [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate (CID 58441587) is [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate.

What is the SMILES notation for [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate?

The canonical SMILES for [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)C#Cc1cc2ncc3c(c2cc1-c1cnc2ccccc2c1)n(-c1ccc(C(C)(C)C#N)cc1)c(=O)n3C.

What is the InChIKey of [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate?

The InChIKey is OIQOFBRIDVGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O3/c1-7-34(44)46-38(4,5)17-16-24-19-32-30(20-29(24)26-18-25-10-8-9-11-31(25)40-21-26)35-33(22-41-32)42(6)36(45)43(35)28-14-12-27(13-15-28)37(2,3)23-39/h7-15,18-22H,1H2,2-6H3.

What are the key properties of [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate?

[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate has a molecular weight of 605.70 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate is sourced from PubChem (CID 58441587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).