3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate

C23H25NO8S — CID 11113526

IUPAC3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate
SMILESCCOC(=O)C1Cc2c(ccc(C(=O)OC)c2C(=O)OC)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO8S/c1-5-32-22(26)19-12-18-15(8-11-17(21(25)30-3)20(18)23(27)31-4)13-24(19)33(28,29)16-9-6-14(2)7-10-16/h6-11,19H,5,12-13H2,1-4H3
InChIKeyBWJVJTFTPFIITA-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.25
Rot. Bonds6

About 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate

3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate (PubChem CID 11113526) has the molecular formula C23H25NO8S and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate
PubChem CID11113526
Molecular FormulaC23H25NO8S
Molecular Weight475.52 g/mol
Exact Mass475.13
IUPAC Name3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate
SMILESCCOC(=O)C1Cc2c(ccc(C(=O)OC)c2C(=O)OC)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO8S/c1-5-32-22(26)19-12-18-15(8-11-17(21(25)30-3)20(18)23(27)31-4)13-24(19)33(28,29)16-9-6-14(2)7-10-16/h6-11,19H,5,12-13H2,1-4H3
InChIKeyBWJVJTFTPFIITA-UHFFFAOYSA-N
XLogP2.25
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate with MolForge

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Related Compounds

Methyl 2-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 141194743
ethyl 6,7-bis(hydroxymethyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10971831
ethyl 7-acetyl-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15185258
ethyl 6-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15425088
3-Ethyl 7,8-dimethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3,7,8-tricarboxylate
CID 15515663
Ethyl 7,12-dioxo-3-tosyl-1,2,3,4,7,12-hexahydronaphtho[2,3-f]isoquinoline-2-carboxylate
CID 15524518
ethyl 2-(4-methylphenyl)sulfonyl-7,12-dioxo-3,4-dihydro-1H-naphtho[2,3-h]isoquinoline-3-carboxylate
CID 15524519
ethyl 7-(4-methylphenyl)sulfonyl-3-oxo-4,6,8,9-tetrahydro-1H-oxathiino[5,4-g]isoquinoline-8-carboxylate
CID 16202283
diethyl 2-(4-methylphenyl)sulfonyl-4-[(2,2,2-trichloroacetyl)amino]-3,4-dihydro-1H-isoquinoline-5,6-dicarboxylate
CID 71813936
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-methoxycarbonylphenyl)-7-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294387

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate?
The IUPAC name of 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate (CID 11113526) is 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate?
The canonical SMILES for 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate is CCOC(=O)C1Cc2c(ccc(C(=O)OC)c2C(=O)OC)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate?
The InChIKey is BWJVJTFTPFIITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8S/c1-5-32-22(26)19-12-18-15(8-11-17(21(25)30-3)20(18)23(27)31-4)13-24(19)33(28,29)16-9-6-14(2)7-10-16/h6-11,19H,5,12-13H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate?
3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate has a molecular weight of 475.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O,6-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,5,6-tricarboxylate is sourced from PubChem (CID 11113526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).