2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol

C27H33NO3 — CID 17238483

About 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol

2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol (PubChem CID 17238483) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
• PubChem CID: 17238483
• Molecular Formula: C27H33NO3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.25
• IUPAC Name: 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
• SMILES: COc1cccc(C2Nc3ccc(OCCC4CCCCC4)cc3C3C=CCC32)c1O
• InChI: InChI=1S/C27H33NO3/c1-30-25-12-6-11-22(27(25)29)26-21-10-5-9-20(21)23-17-19(13-14-24(23)28-26)31-16-15-18-7-3-2-4-8-18/h5-6,9,11-14,17-18,20-21,26,28-29H,2-4,7-8,10,15-16H2,1H3
• InChIKey: DANDAOMCKVKZLX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?

The IUPAC name of 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol (CID 17238483) is 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol.

What is the SMILES notation for 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?

The canonical SMILES for 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol is COc1cccc(C2Nc3ccc(OCCC4CCCCC4)cc3C3C=CCC32)c1O.

What is the InChIKey of 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?

The InChIKey is DANDAOMCKVKZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-30-25-12-6-11-22(27(25)29)26-21-10-5-9-20(21)23-17-19(13-14-24(23)28-26)31-16-15-18-7-3-2-4-8-18/h5-6,9,11-14,17-18,20-21,26,28-29H,2-4,7-8,10,15-16H2,1H3.

What are the key properties of 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?

2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol has a molecular weight of 419.57 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol is sourced from PubChem (CID 17238483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).