1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C27H30FN3O10 — CID 59845476

About 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 59845476) has the molecular formula C27H30FN3O10 and a molecular weight of 575.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59845476
• Molecular Formula: C27H30FN3O10
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.19
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(C(=O)OCOC(=O)CCC(C=O)C=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H30FN3O10/c1-15-10-29(7-8-30(15)27(38)41-14-40-21(34)6-3-16(12-32)13-33)23-20(28)9-18-22(25(23)39-2)31(17-4-5-17)11-19(24(18)35)26(36)37/h9,11-13,15-17H,3-8,10,14H2,1-2H3,(H,36,37)
• InChIKey: YKRQZQLIAMAJRA-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 161.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 59845476) is 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C(=O)OCOC(=O)CCC(C=O)C=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YKRQZQLIAMAJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O10/c1-15-10-29(7-8-30(15)27(38)41-14-40-21(34)6-3-16(12-32)13-33)23-20(28)9-18-22(25(23)39-2)31(17-4-5-17)11-19(24(18)35)26(36)37/h9,11-13,15-17H,3-8,10,14H2,1-2H3,(H,36,37).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 575.55 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59845476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).