4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C19H17NO2 — CID 707286

IUPAC4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H17NO2/c21-19(22)13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-5,7-11,14,16,18,20H,6H2,(H,21,22)/t14-,16-,18-/m0/s1
InChIKeyUOJZJSJJYHNEDI-ZVZYQTTQSA-N
MW291.35 g/mol
LogP4.21
Rot. Bonds2

About 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 707286) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID707286
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C19H17NO2/c21-19(22)13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-5,7-11,14,16,18,20H,6H2,(H,21,22)/t14-,16-,18-/m0/s1
InChIKeyUOJZJSJJYHNEDI-ZVZYQTTQSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.21
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 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525
methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111446
4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 154077052
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239337
4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6978826
4-[(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-N-[(Z)-benzylideneamino]benzamide
CID 7638630
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
(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 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 707286) is 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is UOJZJSJJYHNEDI-ZVZYQTTQSA-N. The full InChI is InChI=1S/C19H17NO2/c21-19(22)13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-5,7-11,14,16,18,20H,6H2,(H,21,22)/t14-,16-,18-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 707286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).