4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

C27H27NO2 — CID 17236523

About 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (PubChem CID 17236523) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

Molecular Properties

• Compound Name: 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• PubChem CID: 17236523
• Molecular Formula: C27H27NO2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.20
• IUPAC Name: 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• SMILES: Oc1ccc(C2Nc3ccc(OCCCc4ccccc4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C27H27NO2/c29-21-13-11-20(12-14-21)27-24-10-4-9-23(24)25-18-22(15-16-26(25)28-27)30-17-5-8-19-6-2-1-3-7-19/h1-4,6-7,9,11-16,18,23-24,27-29H,5,8,10,17H2
• InChIKey: OQDVNTYOLXBTGF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
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-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

The IUPAC name of 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (CID 17236523) is 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

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

The canonical SMILES for 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is Oc1ccc(C2Nc3ccc(OCCCc4ccccc4)cc3C3C=CCC32)cc1.

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

The InChIKey is OQDVNTYOLXBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c29-21-13-11-20(12-14-21)27-24-10-4-9-23(24)25-18-22(15-16-26(25)28-27)30-17-5-8-19-6-2-1-3-7-19/h1-4,6-7,9,11-16,18,23-24,27-29H,5,8,10,17H2.

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

4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol has a molecular weight of 397.52 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-phenylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is sourced from PubChem (CID 17236523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).