(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C13H13NO2 — CID 46891347

IUPAC(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1CN2
InChIInChI=1S/C13H13NO2/c15-13(16)8-4-5-12-11(6-8)10-3-1-2-9(10)7-14-12/h1,3-6,9-10,14H,2,7H2,(H,15,16)/t9-,10-/m1/s1
InChIKeyHSZYSUPDBZLJGY-NXEZZACHSA-N
MW215.25 g/mol
LogP2.47
Rot. Bonds1

About (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 46891347) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID46891347
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1CN2
InChIInChI=1S/C13H13NO2/c15-13(16)8-4-5-12-11(6-8)10-3-1-2-9(10)7-14-12/h1,3-6,9-10,14H,2,7H2,(H,15,16)/t9-,10-/m1/s1
InChIKeyHSZYSUPDBZLJGY-NXEZZACHSA-N
XLogP2.47
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 ≤ 52.47
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

3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 90893298
2-(3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yloxy)acetic acid
CID 91256397
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079
(3aS,4S,9bR)-4-tert-butyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 46891348
(3aR,4R,9bR)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7108407
(3aS,4S,9bR)-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 707332
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
(3aR,4S,9bS)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6541819
(3aS,4S,9bS)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11874866
4-(piperazine-1-carbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11174815
4-[4-(hydroxyamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 89343521

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 46891347) is (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1CN2.
What is the InChIKey of (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is HSZYSUPDBZLJGY-NXEZZACHSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13(16)8-4-5-12-11(6-8)10-3-1-2-9(10)7-14-12/h1,3-6,9-10,14H,2,7H2,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 46891347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).