4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C21H19NO3 — CID 7111513

IUPAC4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H19NO3/c1-12(23)15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)13-5-7-14(8-6-13)21(24)25/h2-3,5-11,16-17,20,22H,4H2,1H3,(H,24,25)/t16-,17+,20+/m1/s1
InChIKeyNXZMPSFMEMOYEX-UWVAXJGDSA-N
MW333.39 g/mol
LogP4.41
Rot. Bonds3

About 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 7111513) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID7111513
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H19NO3/c1-12(23)15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)13-5-7-14(8-6-13)21(24)25/h2-3,5-11,16-17,20,22H,4H2,1H3,(H,24,25)/t16-,17+,20+/m1/s1
InChIKeyNXZMPSFMEMOYEX-UWVAXJGDSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.41
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)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 7111513) is 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is NXZMPSFMEMOYEX-UWVAXJGDSA-N. The full InChI is InChI=1S/C21H19NO3/c1-12(23)15-9-10-19-18(11-15)16-3-2-4-17(16)20(22-19)13-5-7-14(8-6-13)21(24)25/h2-3,5-11,16-17,20,22H,4H2,1H3,(H,24,25)/t16-,17+,20+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4R,9bR)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.41, 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)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 7111513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).