(3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C22H23NO2 — CID 6620825

IUPAC(3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCC(C)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H23NO2/c1-13(2)14-6-8-15(9-7-14)21-18-5-3-4-17(18)19-12-16(22(24)25)10-11-20(19)23-21/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1
InChIKeyAFQXAOUQZPFYDQ-LQWHRVPQSA-N
MW333.43 g/mol
LogP5.33
Rot. Bonds3

About (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 6620825) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
PubChem CID6620825
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
SMILESCC(C)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H23NO2/c1-13(2)14-6-8-15(9-7-14)21-18-5-3-4-17(18)19-12-16(22(24)25)10-11-20(19)23-21/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1
InChIKeyAFQXAOUQZPFYDQ-LQWHRVPQSA-N
XLogP5.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 6620825) is (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is CC(C)c1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
The InChIKey is AFQXAOUQZPFYDQ-LQWHRVPQSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13(2)14-6-8-15(9-7-14)21-18-5-3-4-17(18)19-12-16(22(24)25)10-11-20(19)23-21/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?
(3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 6620825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).