1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C24H21NO — CID 42560897

About 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 42560897) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
• PubChem CID: 42560897
• Molecular Formula: C24H21NO
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.16
• IUPAC Name: 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
• SMILES: CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2
• InChI: InChI=1S/C24H21NO/c1-15(26)17-12-13-23-22(14-17)19-9-5-11-21(19)24(25-23)20-10-4-7-16-6-2-3-8-18(16)20/h2-10,12-14,19,21,24-25H,11H2,1H3/t19-,21+,24+/m0/s1
• InChIKey: YHMTYRYWRWHSTG-XZDHIHRUSA-N
• XLogP: 5.87
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The IUPAC name of 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 42560897) is 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

What is the SMILES notation for 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The canonical SMILES for 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2.

What is the InChIKey of 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

The InChIKey is YHMTYRYWRWHSTG-XZDHIHRUSA-N. The full InChI is InChI=1S/C24H21NO/c1-15(26)17-12-13-23-22(14-17)19-9-5-11-21(19)24(25-23)20-10-4-7-16-6-2-3-8-18(16)20/h2-10,12-14,19,21,24-25H,11H2,1H3/t19-,21+,24+/m0/s1.

What are the key properties of 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?

1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 42560897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).