7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H31FN6O4 — CID 72544609

About 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 72544609) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 72544609
• Molecular Formula: C30H31FN6O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: N#Cc1ccccc1N1CCN(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1
• InChI: InChI=1S/C30H31FN6O4/c31-24-15-22-26(37(21-5-6-21)18-23(29(22)39)30(40)41)16-27(24)35-11-13-36(14-12-35)28(38)19-33-7-9-34(10-8-33)25-4-2-1-3-20(25)17-32/h1-4,15-16,18,21H,5-14,19H2,(H,40,41)
• InChIKey: MMFFPMFZSRARIY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 113.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 72544609) is 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N#Cc1ccccc1N1CCN(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1.

What is the InChIKey of 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MMFFPMFZSRARIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c31-24-15-22-26(37(21-5-6-21)18-23(29(22)39)30(40)41)16-27(24)35-11-13-36(14-12-35)28(38)19-33-7-9-34(10-8-33)25-4-2-1-3-20(25)17-32/h1-4,15-16,18,21H,5-14,19H2,(H,40,41).

What are the key properties of 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 72544609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).