4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

C20H17ClNO2- — CID 7022214

IUPAC4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-5-10-16(21)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(9-7-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/p-1/t14-,15+,19-/m1/s1
InChIKeyJOGOJDAYENVHIR-ZRGWGRIASA-M
MW338.81 g/mol
LogP3.84
Rot. Bonds2

About 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate

4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (PubChem CID 7022214) has the molecular formula C20H17ClNO2- and a molecular weight of 338.81 g/mol. Its IUPAC name is 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Name4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
PubChem CID7022214
Molecular FormulaC20H17ClNO2-
Molecular Weight338.81 g/mol
Exact Mass338.10
IUPAC Name4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
SMILESCc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H18ClNO2/c1-11-5-10-16(21)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(9-7-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/p-1/t14-,15+,19-/m1/s1
InChIKeyJOGOJDAYENVHIR-ZRGWGRIASA-M
XLogP3.84
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.84
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'}

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Related Compounds

9-chloro-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243839
9-chloro-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239102
4-[(3aR,4R,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11881397
4-[(3aS,4R,9bR)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111504
4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7321520
methyl 4-[(3aR,4R,9bR)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 26478711
4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11904155
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979
4-[4-[(3aR,4S,9bS)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]sulfonylmorpholine
CID 1143266
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123370
(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 92664459
9-chloro-6-methyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242070

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The IUPAC name of 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate (CID 7022214) is 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate.
What is the SMILES notation for 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The canonical SMILES for 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is Cc1ccc(Cl)c2c1N[C@H](c1ccc(C(=O)[O-])cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
The InChIKey is JOGOJDAYENVHIR-ZRGWGRIASA-M. The full InChI is InChI=1S/C20H18ClNO2/c1-11-5-10-16(21)17-14-3-2-4-15(14)19(22-18(11)17)12-6-8-13(9-7-12)20(23)24/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,23,24)/p-1/t14-,15+,19-/m1/s1.
What are the key properties of 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate?
4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate has a molecular weight of 338.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bR)-9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate is sourced from PubChem (CID 7022214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).