7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C32H39FN6O7 — CID 123153441

About 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 123153441) has the molecular formula C32H39FN6O7 and a molecular weight of 638.70 g/mol. Its IUPAC name is 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 123153441
• Molecular Formula: C32H39FN6O7
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29
• IUPAC Name: 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(C)CCCCNC(N)=O)cc4)CC3)cc21
• InChI: InChI=1S/C32H39FN6O7/c1-3-37-18-24(30(42)43)28(40)23-16-25(33)27(17-26(23)37)38-12-14-39(15-13-38)32(45)46-19-21-7-9-22(10-8-21)36-29(41)20(2)6-4-5-11-35-31(34)44/h7-10,16-18,20H,3-6,11-15,19H2,1-2H3,(H,36,41)(H,42,43)(H3,34,35,44)
• InChIKey: QQJCEXQLUGTTJZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 176.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 123153441) is 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(C)CCCCNC(N)=O)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QQJCEXQLUGTTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O7/c1-3-37-18-24(30(42)43)28(40)23-16-25(33)27(17-26(23)37)38-12-14-39(15-13-38)32(45)46-19-21-7-9-22(10-8-21)36-29(41)20(2)6-4-5-11-35-31(34)44/h7-10,16-18,20H,3-6,11-15,19H2,1-2H3,(H,36,41)(H,42,43)(H3,34,35,44).

What are the key properties of 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 638.70 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123153441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).