(7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C30H31N3O4 — CID 138472689

About (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 138472689) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 138472689
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: CCOC(=O)C(Cc1nc2c3c(ccc2n1Cc1ccccc1)N(C(=O)O)[C@@H](C)CC3)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-3-37-29(34)24(22-12-8-5-9-13-22)18-27-31-28-23-15-14-20(2)33(30(35)36)25(23)16-17-26(28)32(27)19-21-10-6-4-7-11-21/h4-13,16-17,20,24H,3,14-15,18-19H2,1-2H3,(H,35,36)/t20-,24?/m0/s1
• InChIKey: OYJHYOZKGGJGNT-QHELBMECSA-N
• XLogP: 5.79
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 138472689) is (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is CCOC(=O)C(Cc1nc2c3c(ccc2n1Cc1ccccc1)N(C(=O)O)[C@@H](C)CC3)c1ccccc1.

What is the InChIKey of (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is OYJHYOZKGGJGNT-QHELBMECSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-3-37-29(34)24(22-12-8-5-9-13-22)18-27-31-28-23-15-14-20(2)33(30(35)36)25(23)16-17-26(28)32(27)19-21-10-6-4-7-11-21/h4-13,16-17,20,24H,3,14-15,18-19H2,1-2H3,(H,35,36)/t20-,24?/m0/s1.

What are the key properties of (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-benzyl-2-(3-ethoxy-3-oxo-2-phenylpropyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 138472689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).