4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C31H29ClN8O4 — CID 71548081

About 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 71548081) has the molecular formula C31H29ClN8O4 and a molecular weight of 613.08 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 71548081
• Molecular Formula: C31H29ClN8O4
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.20
• IUPAC Name: 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C31H29ClN8O4/c32-22-7-10-26(40-19-34-36-37-40)21(18-22)6-11-28(41)39-15-12-24-25(2-1-3-27(24)38-16-13-33-14-17-38)29(39)30(42)35-23-8-4-20(5-9-23)31(43)44/h1-11,18-19,29,33H,12-17H2,(H,35,42)(H,43,44)/b11-6+
• InChIKey: DGIYUTOQJDQDST-IZZDOVSWSA-N
• XLogP: 3.20
• TPSA: 145.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 71548081) is 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is DGIYUTOQJDQDST-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H29ClN8O4/c32-22-7-10-26(40-19-34-36-37-40)21(18-22)6-11-28(41)39-15-12-24-25(2-1-3-27(24)38-16-13-33-14-17-38)29(39)30(42)35-23-8-4-20(5-9-23)31(43)44/h1-11,18-19,29,33H,12-17H2,(H,35,42)(H,43,44)/b11-6+.

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

4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 613.08 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71548081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).