dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate

C24H29NO7S — CID 11070791

IUPACdimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate
SMILESCCCCC1=C2CC(C(=O)OC)(C(=O)OC)CC=C2CN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C24H29NO7S/c1-5-6-7-19-20-14-24(22(27)31-3,23(28)32-4)13-12-17(20)15-25(21(19)26)33(29,30)18-10-8-16(2)9-11-18/h8-12H,5-7,13-15H2,1-4H3
InChIKeyXAGDQZMWAZDQGS-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.07
Rot. Bonds7

About dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate

dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate (PubChem CID 11070791) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate
PubChem CID11070791
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Namedimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate
SMILESCCCCC1=C2CC(C(=O)OC)(C(=O)OC)CC=C2CN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C24H29NO7S/c1-5-6-7-19-20-14-24(22(27)31-3,23(28)32-4)13-12-17(20)15-25(21(19)26)33(29,30)18-10-8-16(2)9-11-18/h8-12H,5-7,13-15H2,1-4H3
InChIKeyXAGDQZMWAZDQGS-UHFFFAOYSA-N
XLogP3.07
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate 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 dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate?
The IUPAC name of dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate (CID 11070791) is dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate?
The canonical SMILES for dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate is CCCCC1=C2CC(C(=O)OC)(C(=O)OC)CC=C2CN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate?
The InChIKey is XAGDQZMWAZDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-5-6-7-19-20-14-24(22(27)31-3,23(28)32-4)13-12-17(20)15-25(21(19)26)33(29,30)18-10-8-16(2)9-11-18/h8-12H,5-7,13-15H2,1-4H3.
What are the key properties of dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate?
dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate has a molecular weight of 475.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-butyl-2-(4-methylphenyl)sulfonyl-3-oxo-5,7-dihydro-1H-isoquinoline-6,6-dicarboxylate is sourced from PubChem (CID 11070791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).