4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C31H29NO — CID 17240860

About 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240860) has the molecular formula C31H29NO and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17240860
• Molecular Formula: C31H29NO
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.22
• IUPAC Name: 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: C1=CC2c3cccc(OCCCc4ccccc4)c3NC(c3ccc4ccccc4c3)C2C1
• InChI: InChI=1S/C31H29NO/c1-2-9-22(10-3-1)11-8-20-33-29-17-7-16-28-26-14-6-15-27(26)30(32-31(28)29)25-19-18-23-12-4-5-13-24(23)21-25/h1-7,9-10,12-14,16-19,21,26-27,30,32H,8,11,15,20H2
• InChIKey: QXDOFWCYTLXRLX-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	7.68
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240860) is 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is C1=CC2c3cccc(OCCCc4ccccc4)c3NC(c3ccc4ccccc4c3)C2C1.

What is the InChIKey of 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is QXDOFWCYTLXRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO/c1-2-9-22(10-3-1)11-8-20-33-29-17-7-16-28-26-14-6-15-27(26)30(32-31(28)29)25-19-18-23-12-4-5-13-24(23)21-25/h1-7,9-10,12-14,16-19,21,26-27,30,32H,8,11,15,20H2.

What are the key properties of 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 431.58 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-6-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).