dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate

C27H29NO6S — CID 102203706

IUPACdimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(C)=C2C1
InChIInChI=1S/C27H29NO6S/c1-17-11-13-21(14-12-17)35(31,32)28-19(3)23-16-27(25(29)33-4,26(30)34-5)15-22(23)18(2)24(28)20-9-7-6-8-10-20/h6-14,24H,15-16H2,1-5H3
InChIKeyFXFPJSLKJOAFQP-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.46
Rot. Bonds5

About dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate

dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate (PubChem CID 102203706) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
PubChem CID102203706
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Namedimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(C)=C2C1
InChIInChI=1S/C27H29NO6S/c1-17-11-13-21(14-12-17)35(31,32)28-19(3)23-16-27(25(29)33-4,26(30)34-5)15-22(23)18(2)24(28)20-9-7-6-8-10-20/h6-14,24H,15-16H2,1-5H3
InChIKeyFXFPJSLKJOAFQP-UHFFFAOYSA-N
XLogP4.46
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate with MolForge

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Related Compounds

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dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
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CID 132522758
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
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methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
CID 71661739
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
dimethyl (1R,2R)-3-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-10,10-dicarboxylate
CID 177412766

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate (CID 102203706) is dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(C)=C2C1.
What is the InChIKey of dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate?
The InChIKey is FXFPJSLKJOAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-17-11-13-21(14-12-17)35(31,32)28-19(3)23-16-27(25(29)33-4,26(30)34-5)15-22(23)18(2)24(28)20-9-7-6-8-10-20/h6-14,24H,15-16H2,1-5H3.
What are the key properties of dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate?
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate is sourced from PubChem (CID 102203706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).