4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C33H32ClFN4O5 — CID 71548729

About 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 71548729) has the molecular formula C33H32ClFN4O5 and a molecular weight of 619.09 g/mol. Its IUPAC name is 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 71548729
• Molecular Formula: C33H32ClFN4O5
• Molecular Weight: 619.09 g/mol
• Exact Mass: 618.20
• IUPAC Name: 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CC(=O)c1ccc(Cl)c(F)c1/C=C/C(=O)N1CCc2c(cccc2N2CCN(C)CC2)C1C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H32ClFN4O5/c1-20(40)23-10-12-27(34)30(35)25(23)11-13-29(41)39-15-14-24-26(4-3-5-28(24)38-18-16-37(2)17-19-38)31(39)32(42)36-22-8-6-21(7-9-22)33(43)44/h3-13,31H,14-19H2,1-2H3,(H,36,42)(H,43,44)/b13-11+
• InChIKey: AQVGFDXJDKKNDS-ACCUITESSA-N
• XLogP: 4.91
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.09
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 71548729) is 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CC(=O)c1ccc(Cl)c(F)c1/C=C/C(=O)N1CCc2c(cccc2N2CCN(C)CC2)C1C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is AQVGFDXJDKKNDS-ACCUITESSA-N. The full InChI is InChI=1S/C33H32ClFN4O5/c1-20(40)23-10-12-27(34)30(35)25(23)11-13-29(41)39-15-14-24-26(4-3-5-28(24)38-18-16-37(2)17-19-38)31(39)32(42)36-22-8-6-21(7-9-22)33(43)44/h3-13,31H,14-19H2,1-2H3,(H,36,42)(H,43,44)/b13-11+.

What are the key properties of 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 619.09 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71548729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).