1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C34H39FN6O5 — CID 123200866

About 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 123200866) has the molecular formula C34H39FN6O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 123200866
• Molecular Formula: C34H39FN6O5
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.30
• IUPAC Name: 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCc1cc(Nc2cc(=O)[nH]c(=O)n2CCCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)ccc1C
• InChI: InChI=1S/C34H39FN6O5/c1-3-22-16-23(7-6-21(22)2)36-30-19-31(42)37-34(46)40(30)11-5-4-10-38-12-14-39(15-13-38)29-18-28-25(17-27(29)35)32(43)26(33(44)45)20-41(28)24-8-9-24/h6-7,16-20,24,36H,3-5,8-15H2,1-2H3,(H,44,45)(H,37,42,46)
• InChIKey: RCJYRDCUVKPNFV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 132.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 123200866) is 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1cc(Nc2cc(=O)[nH]c(=O)n2CCCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)ccc1C.

What is the InChIKey of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RCJYRDCUVKPNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O5/c1-3-22-16-23(7-6-21(22)2)36-30-19-31(42)37-34(46)40(30)11-5-4-10-38-12-14-39(15-13-38)29-18-28-25(17-27(29)35)32(43)26(33(44)45)20-41(28)24-8-9-24/h6-7,16-20,24,36H,3-5,8-15H2,1-2H3,(H,44,45)(H,37,42,46).

What are the key properties of 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 630.72 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123200866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).