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

C19H17NO2 — CID 3136831

IUPAC4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccccc3C3C=CCC32)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)
InChIKeyUOJZJSJJYHNEDI-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.21
Rot. Bonds2

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

4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (PubChem CID 3136831) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
PubChem CID3136831
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccccc3C3C=CCC32)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)
InChIKeyUOJZJSJJYHNEDI-UHFFFAOYSA-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'}

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Related Compounds

Enfenamic Acid
CID 31635
1,2,3,4-Tetrahydroquinoline-6-carboxylic acid
CID 2779641
2-((Phenylmethyl)amino)benzoic acid
CID 81095
4-[2-(4,4-Dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid
CID 22971725
2-(Cyclohexylamino)benzoic acid
CID 19826721
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 4039540
4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2839743
6,9,9-Trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4-acridinecarboxylic acid
CID 2866814
Benzoic acid, 4-[[[3-(1-methylethyl)phenyl]amino]carbonyl]-
CID 10379087
4-[(4-Propan-2-ylphenyl)carbamoyl]benzoic acid
CID 13632707
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
(3S,4aR,6S,8aR)-6-(2-carboxyanilino)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 60023874

Frequently Asked Questions

What is the IUPAC name of 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (CID 3136831) is 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is O=C(O)c1ccc(C2Nc3ccccc3C3C=CCC32)cc1.
What is the InChIKey of 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The InChIKey is UOJZJSJJYHNEDI-UHFFFAOYSA-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).
What are the key properties of 4-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
4-(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-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 3136831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).