2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid

C32H36FN7O5S — CID 135912193

About 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid

2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid (PubChem CID 135912193) has the molecular formula C32H36FN7O5S and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid
• PubChem CID: 135912193
• Molecular Formula: C32H36FN7O5S
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.25
• IUPAC Name: 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid
• SMILES: COc1c(N2CCCC(N(C)CCn3c(O)c(/N=N/C(N)=S)c4ccccc43)C2)c(F)cc2c(=O)c(CC(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C32H36FN7O5S/c1-37(12-13-39-24-8-4-3-7-21(24)26(31(39)44)35-36-32(34)46)20-6-5-11-38(17-20)28-23(33)15-22-27(30(28)45-2)40(19-9-10-19)16-18(29(22)43)14-25(41)42/h3-4,7-8,15-16,19-20,44H,5-6,9-14,17H2,1-2H3,(H2,34,46)(H,41,42)/b36-35+
• InChIKey: GVJBCGGWTRERHZ-ULDVOPSXSA-N
• XLogP: 4.70
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid?

The IUPAC name of 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid (CID 135912193) is 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid?

The canonical SMILES for 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid is COc1c(N2CCCC(N(C)CCn3c(O)c(/N=N/C(N)=S)c4ccccc43)C2)c(F)cc2c(=O)c(CC(=O)O)cn(C3CC3)c12.

What is the InChIKey of 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid?

The InChIKey is GVJBCGGWTRERHZ-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H36FN7O5S/c1-37(12-13-39-24-8-4-3-7-21(24)26(31(39)44)35-36-32(34)46)20-6-5-11-38(17-20)28-23(33)15-22-27(30(28)45-2)40(19-9-10-19)16-18(29(22)43)14-25(41)42/h3-4,7-8,15-16,19-20,44H,5-6,9-14,17H2,1-2H3,(H2,34,46)(H,41,42)/b36-35+.

What are the key properties of 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid?

2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid has a molecular weight of 649.75 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[2-[3-(carbamothioyldiazenyl)-2-hydroxyindol-1-yl]ethyl-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-3-yl]acetic acid is sourced from PubChem (CID 135912193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).