methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C24H21NO2 — CID 1110710

About methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 1110710) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 1110710
• Molecular Formula: C24H21NO2
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.16
• IUPAC Name: methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc3ccccc13)N2
• InChI: InChI=1S/C24H21NO2/c1-27-24(26)16-12-13-22-21(14-16)18-9-5-11-20(18)23(25-22)19-10-4-7-15-6-2-3-8-17(15)19/h2-10,12-14,18,20,23,25H,11H2,1H3/t18-,20+,23-/m1/s1
• InChIKey: VGGQQFMDNDVTNO-QMHWCDLVSA-N
• XLogP: 5.45
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 1110710) is methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc3ccccc13)N2.

What is the InChIKey of methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is VGGQQFMDNDVTNO-QMHWCDLVSA-N. The full InChI is InChI=1S/C24H21NO2/c1-27-24(26)16-12-13-22-21(14-16)18-9-5-11-20(18)23(25-22)19-10-4-7-15-6-2-3-8-17(15)19/h2-10,12-14,18,20,23,25H,11H2,1H3/t18-,20+,23-/m1/s1.

What are the key properties of methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 1110710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).