6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid

C29H21Cl3N10O4 — CID 69202697

About 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid

6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid (PubChem CID 69202697) has the molecular formula C29H21Cl3N10O4 and a molecular weight of 679.91 g/mol. Its IUPAC name is 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid
• PubChem CID: 69202697
• Molecular Formula: C29H21Cl3N10O4
• Molecular Weight: 679.91 g/mol
• Exact Mass: 678.08
• IUPAC Name: 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid
• SMILES: Cn1cc(Cl)c(CC(NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(C(=O)O)c4c3)c(Cl)[nH]2)n1
• InChI: InChI=1S/C29H21Cl3N10O4/c1-41-12-19(31)21(38-41)11-22(35-24(43)7-3-14-8-16(30)4-6-23(14)42-13-33-39-40-42)28-36-26(27(32)37-28)15-2-5-20-17(9-15)18(29(45)46)10-25(44)34-20/h2-10,12-13,22H,11H2,1H3,(H,34,44)(H,35,43)(H,36,37)(H,45,46)/b7-3+
• InChIKey: AMTWXHOSQCPJIO-XVNBXDOJSA-N
• XLogP: 4.40
• TPSA: 189.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid?

The IUPAC name of 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid (CID 69202697) is 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid.

What is the SMILES notation for 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid?

The canonical SMILES for 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid is Cn1cc(Cl)c(CC(NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(C(=O)O)c4c3)c(Cl)[nH]2)n1.

What is the InChIKey of 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid?

The InChIKey is AMTWXHOSQCPJIO-XVNBXDOJSA-N. The full InChI is InChI=1S/C29H21Cl3N10O4/c1-41-12-19(31)21(38-41)11-22(35-24(43)7-3-14-8-16(30)4-6-23(14)42-13-33-39-40-42)28-36-26(27(32)37-28)15-2-5-20-17(9-15)18(29(45)46)10-25(44)34-20/h2-10,12-13,22H,11H2,1H3,(H,34,44)(H,35,43)(H,36,37)(H,45,46)/b7-3+.

What are the key properties of 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid?

6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid has a molecular weight of 679.91 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[2-(4-chloro-1-methylpyrazol-3-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]ethyl]-1H-imidazol-4-yl]-2-oxo-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 69202697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).