[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate

C36H35F4N3O8 — CID 162166631

About [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate

[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate (PubChem CID 162166631) has the molecular formula C36H35F4N3O8 and a molecular weight of 713.68 g/mol. Its IUPAC name is [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 162166631
• Molecular Formula: C36H35F4N3O8
• Molecular Weight: 713.68 g/mol
• Exact Mass: 713.24
• IUPAC Name: [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate
• SMILES: C#CCC(CC#C)COC(=O)c1ccc(OC(=O)c2cn(C3CC3)c3c(OC)c(N4CC[NH2+]C(C)C4)c(F)cc3c2=O)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C34H34FN3O6.C2HF3O2/c1-5-7-22(8-6-2)20-43-33(40)23-9-13-25(14-10-23)44-34(41)27-19-38(24-11-12-24)29-26(31(27)39)17-28(35)30(32(29)42-4)37-16-15-36-21(3)18-37;3-2(4,5)1(6)7/h1-2,9-10,13-14,17,19,21-22,24,36H,7-8,11-12,15-16,18,20H2,3-4H3;(H,6,7)
• InChIKey: GTZDIGOIKYRJLA-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 143.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.68
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate (CID 162166631) is [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate is C#CCC(CC#C)COC(=O)c1ccc(OC(=O)c2cn(C3CC3)c3c(OC)c(N4CC[NH2+]C(C)C4)c(F)cc3c2=O)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is GTZDIGOIKYRJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O6.C2HF3O2/c1-5-7-22(8-6-2)20-43-33(40)23-9-13-25(14-10-23)44-34(41)27-19-38(24-11-12-24)29-26(31(27)39)17-28(35)30(32(29)42-4)37-16-15-36-21(3)18-37;3-2(4,5)1(6)7/h1-2,9-10,13-14,17,19,21-22,24,36H,7-8,11-12,15-16,18,20H2,3-4H3;(H,6,7).

What are the key properties of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate?

[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 713.68 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 162166631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).