(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C13H13NO2 — CID 6542292

IUPAC(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)/t8-,10-,12-/m0/s1
InChIKeyWRJCENKZISEXPF-PEXQALLHSA-N
MW215.25 g/mol
LogP2.22
Rot. Bonds1

About (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 6542292) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID6542292
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12
InChIInChI=1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)/t8-,10-,12-/m0/s1
InChIKeyWRJCENKZISEXPF-PEXQALLHSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.22
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 (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid with MolForge

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Related Compounds

8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079
(3aR,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6978232
(3aS,4S,9bR)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 702500
(3aR,4S,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 11863661
3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
CID 3112670
(3aR,4R,9bS)-8-acetamido-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7148476
4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707286
(3aS,4S,9bR)-8-(diethylcarbamoyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 895586
(3aR,4R,9bR)-8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 7085483
(3aR,4S,9bR)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 27878101
(3aS,4S,9bS)-6-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 40549179

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 6542292) is (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)[C@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12.
What is the InChIKey of (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is WRJCENKZISEXPF-PEXQALLHSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)/t8-,10-,12-/m0/s1.
What are the key properties of (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 6542292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).