1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C36H37FN6O5 — CID 135998905

About 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 135998905) has the molecular formula C36H37FN6O5 and a molecular weight of 652.73 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135998905
• Molecular Formula: C36H37FN6O5
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.28
• IUPAC Name: 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCCC(N(C)CCn3c(O)c(/N=N/c4ccccc4)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C36H37FN6O5/c1-40(17-18-42-29-14-10-22(37)19-27(29)31(35(42)45)39-38-23-7-4-3-5-8-23)25-9-6-16-41(20-25)30-15-13-26-32(34(30)48-2)43(24-11-12-24)21-28(33(26)44)36(46)47/h3-5,7-8,10,13-15,19,21,24-25,45H,6,9,11-12,16-18,20H2,1-2H3,(H,46,47)/b39-38+
• InChIKey: KORDQVQYFQABMA-YMZYAJTMSA-N
• XLogP: 6.86
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 135998905) is 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCCC(N(C)CCn3c(O)c(/N=N/c4ccccc4)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KORDQVQYFQABMA-YMZYAJTMSA-N. The full InChI is InChI=1S/C36H37FN6O5/c1-40(17-18-42-29-14-10-22(37)19-27(29)31(35(42)45)39-38-23-7-4-3-5-8-23)25-9-6-16-41(20-25)30-15-13-26-32(34(30)48-2)43(24-11-12-24)21-28(33(26)44)36(46)47/h3-5,7-8,10,13-15,19,21,24-25,45H,6,9,11-12,16-18,20H2,1-2H3,(H,46,47)/b39-38+.

What are the key properties of 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 652.73 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[3-[2-(5-fluoro-2-hydroxy-3-phenyldiazenylindol-1-yl)ethyl-methylamino]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135998905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).