2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

C23H25NO3 — CID 17238472

About 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol

2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (PubChem CID 17238472) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• PubChem CID: 17238472
• Molecular Formula: C23H25NO3
• Molecular Weight: 363.46 g/mol
• Exact Mass: 363.18
• IUPAC Name: 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
• SMILES: C=C(C)COc1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1O)N2
• InChI: InChI=1S/C23H25NO3/c1-14(2)13-27-15-10-11-20-19(12-15)16-6-4-7-17(16)22(24-20)18-8-5-9-21(26-3)23(18)25/h4-6,8-12,16-17,22,24-25H,1,7,13H2,2-3H3
• InChIKey: BCKZKSLUZXJKKD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.46
LogP ≤ 5	5.18
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-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol?

The IUPAC name of 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol (CID 17238472) is 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol.

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

The canonical SMILES for 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is C=C(C)COc1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1O)N2.

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

The InChIKey is BCKZKSLUZXJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-14(2)13-27-15-10-11-20-19(12-15)16-6-4-7-17(16)22(24-20)18-8-5-9-21(26-3)23(18)25/h4-6,8-12,16-17,22,24-25H,1,7,13H2,2-3H3.

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

2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol has a molecular weight of 363.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol is sourced from PubChem (CID 17238472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).