(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C19H16ClNO2 — CID 11874968

IUPAC(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H16ClNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/t13-,14+,17-/m0/s1
InChIKeyDEPBWVRTJQCADN-VBQJREDUSA-N
MW325.80 g/mol
LogP4.86
Rot. Bonds2

About (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 11874968) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID11874968
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C19H16ClNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/t13-,14+,17-/m0/s1
InChIKeyDEPBWVRTJQCADN-VBQJREDUSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719
[4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-piperidin-1-ylmethanone
CID 17239395
(3aS,4S,9bS)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11870773
4-(6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136762
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
4-(4-chlorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239425
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
(3aR,4R,9bS)-6-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 40729402
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 707378
(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6924602

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 11874968) is (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is DEPBWVRTJQCADN-VBQJREDUSA-N. The full InChI is InChI=1S/C19H16ClNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/t13-,14+,17-/m0/s1.
What are the key properties of (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 325.80 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 11874968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).