dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate

C29H27NO6S — CID 135069160

IUPACdimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2C(=C1c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C29H27NO6S/c1-19-13-15-21(16-14-19)37(33,34)30-18-24-23(22-11-7-8-12-25(22)30)17-29(27(31)35-2,28(32)36-3)26(24)20-9-5-4-6-10-20/h4-16,23H,17-18H2,1-3H3
InChIKeyYQJOSMJAMJRKFK-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.48
Rot. Bonds5

About dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate

dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate (PubChem CID 135069160) has the molecular formula C29H27NO6S and a molecular weight of 517.60 g/mol. Its IUPAC name is dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
PubChem CID135069160
Molecular FormulaC29H27NO6S
Molecular Weight517.60 g/mol
Exact Mass517.16
IUPAC Namedimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2C(=C1c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C29H27NO6S/c1-19-13-15-21(16-14-19)37(33,34)30-18-24-23(22-11-7-8-12-25(22)30)17-29(27(31)35-2,28(32)36-3)26(24)20-9-5-4-6-10-20/h4-16,23H,17-18H2,1-3H3
InChIKeyYQJOSMJAMJRKFK-UHFFFAOYSA-N
XLogP4.48
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
methyl 5-(4-methylphenyl)sulfonyl-5'-oxo-1-phenylspiro[3,4-dihydrocyclopenta[c]quinoline-2,2'-pyrrolidine]-3a-carboxylate
CID 132821748
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-formyl-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10026474
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
3-[fluoro-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
dimethyl (2R,3aS,8bR)-4-(benzenesulfonyl)-2-methoxy-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
CID 10049220
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate (CID 135069160) is dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2C(=C1c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate?
The InChIKey is YQJOSMJAMJRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6S/c1-19-13-15-21(16-14-19)37(33,34)30-18-24-23(22-11-7-8-12-25(22)30)17-29(27(31)35-2,28(32)36-3)26(24)20-9-5-4-6-10-20/h4-16,23H,17-18H2,1-3H3.
What are the key properties of dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate?
dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate has a molecular weight of 517.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methylphenyl)sulfonyl-3-phenyl-4,9b-dihydro-1H-cyclopenta[c]quinoline-2,2-dicarboxylate is sourced from PubChem (CID 135069160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).