[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate

C24H19NO2 — CID 983106

IUPAC[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate
SMILESCc1ccc([C@H](OC(=O)c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3/t23-/m0/s1
InChIKeyJKHVNDKHCNSSRM-QHCPKHFHSA-N
MW353.42 g/mol
LogP5.49
Rot. Bonds4

About [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate

[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate (PubChem CID 983106) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate.

Molecular Properties

Compound Name[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate
PubChem CID983106
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate
SMILESCc1ccc([C@H](OC(=O)c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3/t23-/m0/s1
InChIKeyJKHVNDKHCNSSRM-QHCPKHFHSA-N
XLogP5.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate?
The IUPAC name of [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate (CID 983106) is [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate.
What is the SMILES notation for [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate?
The canonical SMILES for [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate is Cc1ccc([C@H](OC(=O)c2ccccc2)c2nccc3ccccc23)cc1.
What is the InChIKey of [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate?
The InChIKey is JKHVNDKHCNSSRM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19NO2/c1-17-11-13-19(14-12-17)23(27-24(26)20-8-3-2-4-9-20)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3/t23-/m0/s1.
What are the key properties of [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate?
[(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate has a molecular weight of 353.42 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-isoquinolin-1-yl-(4-methylphenyl)methyl] benzoate is sourced from PubChem (CID 983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).