[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

C37H38FN3O7 — CID 140930752

About [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate

[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 140930752) has the molecular formula C37H38FN3O7 and a molecular weight of 655.72 g/mol. Its IUPAC name is [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 140930752
• Molecular Formula: C37H38FN3O7
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.27
• IUPAC Name: [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: C#CCC(CC#C)COC(=O)c1ccc(OC(=O)c2cn(C3CC3)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3c2=O)cc1
• InChI: InChI=1S/C37H38FN3O7/c1-6-8-24(9-7-2)23-46-34(43)25-10-14-27(15-11-25)47-35(44)29-22-41(26-12-13-26)31-21-32(30(38)20-28(31)33(29)42)39-16-18-40(19-17-39)36(45)48-37(3,4)5/h1-2,10-11,14-15,20-22,24,26H,8-9,12-13,16-19,23H2,3-5H3
• InChIKey: HCCLMBUGWMNXIS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 107.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 140930752) is [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is C#CCC(CC#C)COC(=O)c1ccc(OC(=O)c2cn(C3CC3)c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)cc3c2=O)cc1.

What is the InChIKey of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is HCCLMBUGWMNXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O7/c1-6-8-24(9-7-2)23-46-34(43)25-10-14-27(15-11-25)47-35(44)29-22-41(26-12-13-26)31-21-32(30(38)20-28(31)33(29)42)39-16-18-40(19-17-39)36(45)48-37(3,4)5/h1-2,10-11,14-15,20-22,24,26H,8-9,12-13,16-19,23H2,3-5H3.

What are the key properties of [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate?

[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 655.72 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 140930752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).