[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C33H26ClNO3 — CID 51681704

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H26ClNO3/c34-26-16-13-24(14-17-26)32-28-8-4-7-27(28)29-19-25(15-18-30(29)35-32)33(37)38-20-31(36)23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-7,9-19,27-28,32,35H,8,20H2/t27-,28-,32-/m0/s1
InChIKeyZMJDIKXYABHSSI-HPSLPFNASA-N
MW520.03 g/mol
LogP7.87
Rot. Bonds6

About [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 51681704) has the molecular formula C33H26ClNO3 and a molecular weight of 520.03 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID51681704
Molecular FormulaC33H26ClNO3
Molecular Weight520.03 g/mol
Exact Mass519.16
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H26ClNO3/c34-26-16-13-24(14-17-26)32-28-8-4-7-27(28)29-19-25(15-18-30(29)35-32)33(37)38-20-31(36)23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-7,9-19,27-28,32,35H,8,20H2/t27-,28-,32-/m0/s1
InChIKeyZMJDIKXYABHSSI-HPSLPFNASA-N
XLogP7.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 92905835
[2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 98206539
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 51671417
[2-(4-bromophenyl)-2-oxoethyl] (3aS,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 98395210
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734461
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
(3aS,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 11891814
2-methylpropyl 4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 2921034
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11885447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 51681704) is [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C(COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is ZMJDIKXYABHSSI-HPSLPFNASA-N. The full InChI is InChI=1S/C33H26ClNO3/c34-26-16-13-24(14-17-26)32-28-8-4-7-27(28)29-19-25(15-18-30(29)35-32)33(37)38-20-31(36)23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-7,9-19,27-28,32,35H,8,20H2/t27-,28-,32-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 520.03 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 51681704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).