N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide

C31H33N3O6 — CID 58092879

About N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide

N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide (PubChem CID 58092879) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
• PubChem CID: 58092879
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide
• SMILES: COc1c(C(=O)NC2CCC(CC(=O)CO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21
• InChI: InChI=1S/C31H33N3O6/c1-33-27-23-10-6-7-11-24(23)34(17-25(37)20-8-4-3-5-9-20)31(39)26(27)29(40-2)28(33)30(38)32-21-14-12-19(13-15-21)16-22(36)18-35/h3-11,19,21,35H,12-18H2,1-2H3,(H,32,38)
• InChIKey: DFDXJHKVGPABJX-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 119.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide?

The IUPAC name of N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide (CID 58092879) is N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide.

What is the SMILES notation for N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide?

The canonical SMILES for N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide is COc1c(C(=O)NC2CCC(CC(=O)CO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21.

What is the InChIKey of N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide?

The InChIKey is DFDXJHKVGPABJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-33-27-23-10-6-7-11-24(23)34(17-25(37)20-8-4-3-5-9-20)31(39)26(27)29(40-2)28(33)30(38)32-21-14-12-19(13-15-21)16-22(36)18-35/h3-11,19,21,35H,12-18H2,1-2H3,(H,32,38).

What are the key properties of N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide?

N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-hydroxy-2-oxopropyl)cyclohexyl]-3-methoxy-1-methyl-4-oxo-5-phenacylpyrrolo[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 58092879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).