ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C28H27NO7S — CID 102294387

IUPACethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccc(C)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H27NO7S/c1-5-36-28(32)24-22-15-8-18(3)16-23(22)26(30)29(37(33,34)21-13-6-17(2)7-14-21)25(24)19-9-11-20(12-10-19)27(31)35-4/h6-16,24-25H,5H2,1-4H3
InChIKeyVUJCOCANTNPKKJ-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.32
Rot. Bonds6

About ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 102294387) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID102294387
Molecular FormulaC28H27NO7S
Molecular Weight521.59 g/mol
Exact Mass521.15
IUPAC Nameethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESCCOC(=O)C1c2ccc(C)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H27NO7S/c1-5-36-28(32)24-22-15-8-18(3)16-23(22)26(30)29(37(33,34)21-13-6-17(2)7-14-21)25(24)19-9-11-20(12-10-19)27(31)35-4/h6-16,24-25H,5H2,1-4H3
InChIKeyVUJCOCANTNPKKJ-UHFFFAOYSA-N
XLogP4.32
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate with MolForge

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Related Compounds

Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
Ethyl 5-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973875
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
Methyl 2-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 141194743
3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate
CID 11113526
3-Ethyl 7,8-dimethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3,7,8-tricarboxylate
CID 15515663
Ethyl 7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 77142314
3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-benzo[g]isoquinoline-3,7,8-tricarboxylate
CID 102077800
Ethyl 3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294377
Ethyl 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294379
Ethyl 6-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 102294380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 102294387) is ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is CCOC(=O)C1c2ccc(C)cc2C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is VUJCOCANTNPKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-5-36-28(32)24-22-15-8-18(3)16-23(22)26(30)29(37(33,34)21-13-6-17(2)7-14-21)25(24)19-9-11-20(12-10-19)27(31)35-4/h6-16,24-25H,5H2,1-4H3.
What are the key properties of ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 102294387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).