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

C20H19NO3 — CID 6541810

IUPAC4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H19NO3/c1-24-17-7-3-6-16-14-4-2-5-15(14)18(21-19(16)17)12-8-10-13(11-9-12)20(22)23/h2-4,6-11,14-15,18,21H,5H2,1H3,(H,22,23)/t14-,15+,18+/m1/s1
InChIKeyIPNOZTJAHBNSAK-VKJFTORMSA-N
MW321.38 g/mol
LogP4.22
Rot. Bonds3

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

4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 6541810) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID6541810
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C20H19NO3/c1-24-17-7-3-6-16-14-4-2-5-15(14)18(21-19(16)17)12-8-10-13(11-9-12)20(22)23/h2-4,6-11,14-15,18,21H,5H2,1H3,(H,22,23)/t14-,15+,18+/m1/s1
InChIKeyIPNOZTJAHBNSAK-VKJFTORMSA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.22
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 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 6541810) is 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is COc1cccc2c1N[C@@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is IPNOZTJAHBNSAK-VKJFTORMSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-17-7-3-6-16-14-4-2-5-15(14)18(21-19(16)17)12-8-10-13(11-9-12)20(22)23/h2-4,6-11,14-15,18,21H,5H2,1H3,(H,22,23)/t14-,15+,18+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bR)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 6541810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).