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

C32H31NO2 — CID 17242429

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

4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242429) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17242429
• Molecular Formula: C32H31NO2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.24
• IUPAC Name: 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc2ccccc2c1C1Nc2ccc(OCCCc3ccccc3)cc2C2C=CCC21
• InChI: InChI=1S/C32H31NO2/c1-34-30-19-16-23-12-5-6-13-25(23)31(30)32-27-15-7-14-26(27)28-21-24(17-18-29(28)33-32)35-20-8-11-22-9-3-2-4-10-22/h2-7,9-10,12-14,16-19,21,26-27,32-33H,8,11,15,20H2,1H3
• InChIKey: VRKORWOGLKROTC-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242429) is 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc2ccccc2c1C1Nc2ccc(OCCCc3ccccc3)cc2C2C=CCC21.

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

The InChIKey is VRKORWOGLKROTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-34-30-19-16-23-12-5-6-13-25(23)31(30)32-27-15-7-14-26(27)28-21-24(17-18-29(28)33-32)35-20-8-11-22-9-3-2-4-10-22/h2-7,9-10,12-14,16-19,21,26-27,32-33H,8,11,15,20H2,1H3.

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

4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 461.61 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxynaphthalen-1-yl)-8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).