methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C25H23NO3 — CID 17242357

About methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 17242357) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 17242357
• Molecular Formula: C25H23NO3
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.17
• IUPAC Name: methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)C1C=CCC1C(c1c(OC)ccc3ccccc13)N2
• InChI: InChI=1S/C25H23NO3/c1-28-22-13-11-15-6-3-4-7-17(15)23(22)24-19-9-5-8-18(19)20-14-16(25(27)29-2)10-12-21(20)26-24/h3-8,10-14,18-19,24,26H,9H2,1-2H3
• InChIKey: WPJLAOMMTOWUAU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 17242357) is methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)C1C=CCC1C(c1c(OC)ccc3ccccc13)N2.

What is the InChIKey of methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is WPJLAOMMTOWUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-28-22-13-11-15-6-3-4-7-17(15)23(22)24-19-9-5-8-18(19)20-14-16(25(27)29-2)10-12-21(20)26-24/h3-8,10-14,18-19,24,26H,9H2,1-2H3.

What are the key properties of methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 17242357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).