methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C27H26N2O4S — CID 22193612

IUPACmethyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C27H26N2O4S/c1-17-5-3-6-20(15-17)29-34(31,32)21-13-14-25-24(16-21)22-7-4-8-23(22)26(28-25)18-9-11-19(12-10-18)27(30)33-2/h3-7,9-16,22-23,26,28-29H,8H2,1-2H3/t22-,23+,26+/m1/s1
InChIKeyWZTTWNGEAPTPCC-UMFSSWHCSA-N
MW474.58 g/mol
LogP5.41
Rot. Bonds5

About methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 22193612) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID22193612
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Namemethyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C27H26N2O4S/c1-17-5-3-6-20(15-17)29-34(31,32)21-13-14-25-24(16-21)22-7-4-8-23(22)26(28-25)18-9-11-19(12-10-18)27(30)33-2/h3-7,9-16,22-23,26,28-29H,8H2,1-2H3/t22-,23+,26+/m1/s1
InChIKeyWZTTWNGEAPTPCC-UMFSSWHCSA-N
XLogP5.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3aR,4S,9bS)-8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22331734
4-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 5081531
methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6554285
methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21234054
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969533
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6969534
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
methyl 4-[(3aR,4S,9bS)-8-[(2-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 53298041
N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4076246
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244
(3aS,4R,9bR)-N-(4-methoxyphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776094
4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22331733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 22193612) is methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is WZTTWNGEAPTPCC-UMFSSWHCSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-17-5-3-6-20(15-17)29-34(31,32)21-13-14-25-24(16-21)22-7-4-8-23(22)26(28-25)18-9-11-19(12-10-18)27(30)33-2/h3-7,9-16,22-23,26,28-29H,8H2,1-2H3/t22-,23+,26+/m1/s1.
What are the key properties of methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 22193612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).