3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C21H21NO3 — CID 164673710

IUPAC3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCCOc1cccc2c1N[C@@H](c1cccc(C(=O)O)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H21NO3/c1-2-25-18-11-5-10-17-15-8-4-9-16(15)19(22-20(17)18)13-6-3-7-14(12-13)21(23)24/h3-8,10-12,15-16,19,22H,2,9H2,1H3,(H,23,24)/t15-,16+,19+/m1/s1
InChIKeyDXIHVMJOYZAEOU-GJYPPUQNSA-N
MW335.40 g/mol
LogP4.61
Rot. Bonds4

About 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 164673710) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID164673710
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCCOc1cccc2c1N[C@@H](c1cccc(C(=O)O)c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C21H21NO3/c1-2-25-18-11-5-10-17-15-8-4-9-16(15)19(22-20(17)18)13-6-3-7-14(12-13)21(23)24/h3-8,10-12,15-16,19,22H,2,9H2,1H3,(H,23,24)/t15-,16+,19+/m1/s1
InChIKeyDXIHVMJOYZAEOU-GJYPPUQNSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 164673710) is 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is CCOc1cccc2c1N[C@@H](c1cccc(C(=O)O)c1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is DXIHVMJOYZAEOU-GJYPPUQNSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-25-18-11-5-10-17-15-8-4-9-16(15)19(22-20(17)18)13-6-3-7-14(12-13)21(23)24/h3-8,10-12,15-16,19,22H,2,9H2,1H3,(H,23,24)/t15-,16+,19+/m1/s1.
What are the key properties of 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,9bR)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 164673710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).