[3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid

C28H28N4O6 — CID 163986130

About [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid

[3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid (PubChem CID 163986130) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid
• PubChem CID: 163986130
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid
• SMILES: COc1c(C(=O)NC2CCCC(NC(=O)O)C2)[nH]c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
• InChI: InChI=1S/C28H28N4O6/c1-38-25-22-23(31-24(25)26(34)29-17-10-7-11-18(14-17)30-28(36)37)19-12-5-6-13-20(19)32(27(22)35)15-21(33)16-8-3-2-4-9-16/h2-6,8-9,12-13,17-18,30-31H,7,10-11,14-15H2,1H3,(H,29,34)(H,36,37)
• InChIKey: TWMQFHFABUAYSJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 142.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid?

The IUPAC name of [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid (CID 163986130) is [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid.

What is the SMILES notation for [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid?

The canonical SMILES for [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid is COc1c(C(=O)NC2CCCC(NC(=O)O)C2)[nH]c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.

What is the InChIKey of [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid?

The InChIKey is TWMQFHFABUAYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-38-25-22-23(31-24(25)26(34)29-17-10-7-11-18(14-17)30-28(36)37)19-12-5-6-13-20(19)32(27(22)35)15-21(33)16-8-3-2-4-9-16/h2-6,8-9,12-13,17-18,30-31H,7,10-11,14-15H2,1H3,(H,29,34)(H,36,37).

What are the key properties of [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid?

[3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid has a molecular weight of 516.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-methoxy-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]quinoline-2-carbonyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 163986130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).