3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate

C23H25NO8S — CID 15515663

IUPAC3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate
SMILESCCOC(=O)C1Cc2ccc(C(=O)OC)c(C(=O)OC)c2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO8S/c1-5-32-22(26)19-12-15-8-11-17(21(25)30-3)20(23(27)31-4)18(15)13-24(19)33(28,29)16-9-6-14(2)7-10-16/h6-11,19H,5,12-13H2,1-4H3
InChIKeyAPWXWFNWCOGMMI-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.25
Rot. Bonds6

About 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate

3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate (PubChem CID 15515663) has the molecular formula C23H25NO8S and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate
PubChem CID15515663
Molecular FormulaC23H25NO8S
Molecular Weight475.52 g/mol
Exact Mass475.13
IUPAC Name3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate
SMILESCCOC(=O)C1Cc2ccc(C(=O)OC)c(C(=O)OC)c2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO8S/c1-5-32-22(26)19-12-15-8-11-17(21(25)30-3)20(23(27)31-4)18(15)13-24(19)33(28,29)16-9-6-14(2)7-10-16/h6-11,19H,5,12-13H2,1-4H3
InChIKeyAPWXWFNWCOGMMI-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate?
The IUPAC name of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate (CID 15515663) is 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate?
The canonical SMILES for 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate is CCOC(=O)C1Cc2ccc(C(=O)OC)c(C(=O)OC)c2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate?
The InChIKey is APWXWFNWCOGMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8S/c1-5-32-22(26)19-12-15-8-11-17(21(25)30-3)20(23(27)31-4)18(15)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 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate?
3-O-ethyl 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-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 7-O,8-O-dimethyl 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3,7,8-tricarboxylate is sourced from PubChem (CID 15515663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).