butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate

C24H25N3O3 — CID 108856037

About butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 108856037) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
• PubChem CID: 108856037
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCc2ccccc2C1
• InChI: InChI=1S/C24H25N3O3/c1-2-3-14-30-24(29)21-10-6-7-11-22(21)26-23(28)20(15-25)17-27-13-12-18-8-4-5-9-19(18)16-27/h4-11,17H,2-3,12-14,16H2,1H3,(H,26,28)/b20-17-
• InChIKey: OKGUFWABYRABEI-JZJYNLBNSA-N
• XLogP: 4.05
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate?

The IUPAC name of butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate (CID 108856037) is butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate.

What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate?

The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCc2ccccc2C1.

What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate?

The InChIKey is OKGUFWABYRABEI-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-3-14-30-24(29)21-10-6-7-11-22(21)26-23(28)20(15-25)17-27-13-12-18-8-4-5-9-19(18)16-27/h4-11,17H,2-3,12-14,16H2,1H3,(H,26,28)/b20-17-.

What are the key properties of butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate?

butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).