1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol

C30H33NO2 — CID 17243407

About 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol

1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol (PubChem CID 17243407) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol
• PubChem CID: 17243407
• Molecular Formula: C30H33NO2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.25
• IUPAC Name: 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol
• SMILES: Oc1ccc2ccccc2c1C1Nc2ccc(OCCC3CCCCC3)cc2C2C=CCC21
• InChI: InChI=1S/C30H33NO2/c32-28-16-13-21-9-4-5-10-23(21)29(28)30-25-12-6-11-24(25)26-19-22(14-15-27(26)31-30)33-18-17-20-7-2-1-3-8-20/h4-6,9-11,13-16,19-20,24-25,30-32H,1-3,7-8,12,17-18H2
• InChIKey: GTRHMJLUGLKOEO-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol?

The IUPAC name of 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol (CID 17243407) is 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol.

What is the SMILES notation for 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol?

The canonical SMILES for 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol is Oc1ccc2ccccc2c1C1Nc2ccc(OCCC3CCCCC3)cc2C2C=CCC21.

What is the InChIKey of 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol?

The InChIKey is GTRHMJLUGLKOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c32-28-16-13-21-9-4-5-10-23(21)29(28)30-25-12-6-11-24(25)26-19-22(14-15-27(26)31-30)33-18-17-20-7-2-1-3-8-20/h4-6,9-11,13-16,19-20,24-25,30-32H,1-3,7-8,12,17-18H2.

What are the key properties of 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol?

1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol has a molecular weight of 439.60 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]naphthalen-2-ol is sourced from PubChem (CID 17243407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).