methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C20H18ClNO2 — CID 7214719

IUPACmethyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCOC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-24-20(23)17-7-3-6-16-14-4-2-5-15(14)18(22-19(16)17)12-8-10-13(21)11-9-12/h2-4,6-11,14-15,18,22H,5H2,1H3/t14-,15-,18+/m1/s1
InChIKeyOQMZDIRZHMKGTG-RKVPGOIHSA-N
MW339.82 g/mol
LogP4.95
Rot. Bonds2

About methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 7214719) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID7214719
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Namemethyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCOC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-24-20(23)17-7-3-6-16-14-4-2-5-15(14)18(22-19(16)17)12-8-10-13(21)11-9-12/h2-4,6-11,14-15,18,22H,5H2,1H3/t14-,15-,18+/m1/s1
InChIKeyOQMZDIRZHMKGTG-RKVPGOIHSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
methyl 4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17238575
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 4659873
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
methyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 2915484
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11874968
methyl (3aR,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 40655194
methyl 4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 3136938
methyl (3aR,4S,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7433759
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 6559759
methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126178882

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 7214719) is methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is COC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is OQMZDIRZHMKGTG-RKVPGOIHSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-24-20(23)17-7-3-6-16-14-4-2-5-15(14)18(22-19(16)17)12-8-10-13(21)11-9-12/h2-4,6-11,14-15,18,22H,5H2,1H3/t14-,15-,18+/m1/s1.
What are the key properties of methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 7214719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).