4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C31H32ClN5O4 — CID 78108585

About 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 78108585) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 78108585
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: NCc1ccc(Cl)cc1C=CC(=O)N1CCc2c(cccc2N2CCNCC2)C1C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H32ClN5O4/c32-23-8-4-22(19-33)21(18-23)7-11-28(38)37-15-12-25-26(2-1-3-27(25)36-16-13-34-14-17-36)29(37)30(39)35-24-9-5-20(6-10-24)31(40)41/h1-11,18,29,34H,12-17,19,33H2,(H,35,39)(H,40,41)
• InChIKey: WXQKEQBXHQJRLO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 128.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
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-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 78108585) is 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]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-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is NCc1ccc(Cl)cc1C=CC(=O)N1CCc2c(cccc2N2CCNCC2)C1C(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is WXQKEQBXHQJRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c32-23-8-4-22(19-33)21(18-23)7-11-28(38)37-15-12-25-26(2-1-3-27(25)36-16-13-34-14-17-36)29(37)30(39)35-24-9-5-20(6-10-24)31(40)41/h1-11,18,29,34H,12-17,19,33H2,(H,35,39)(H,40,41).

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

4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 574.08 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[2-(aminomethyl)-5-chlorophenyl]prop-2-enoyl]-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 78108585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).