2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol

C25H22N2O — CID 135677533

About 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol

2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol (PubChem CID 135677533) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol
• PubChem CID: 135677533
• Molecular Formula: C25H22N2O
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.17
• IUPAC Name: 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol
• SMILES: Oc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C25H22N2O/c28-24-11-4-1-6-18(24)16-26-19-14-12-17(13-15-19)25-22-9-5-8-20(22)21-7-2-3-10-23(21)27-25/h1-8,10-16,20,22,25,27-28H,9H2/b26-16+/t20-,22+,25+/m1/s1
• InChIKey: NEGMCPBIEUXOAG-JBUVYWMZSA-N
• XLogP: 5.97
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol?

The IUPAC name of 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol (CID 135677533) is 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol.

What is the SMILES notation for 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol?

The canonical SMILES for 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol is Oc1ccccc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@H]3C=CC[C@@H]32)cc1.

What is the InChIKey of 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol?

The InChIKey is NEGMCPBIEUXOAG-JBUVYWMZSA-N. The full InChI is InChI=1S/C25H22N2O/c28-24-11-4-1-6-18(24)16-26-19-14-12-17(13-15-19)25-22-9-5-8-20(22)21-7-2-3-10-23(21)27-25/h1-8,10-16,20,22,25,27-28H,9H2/b26-16+/t20-,22+,25+/m1/s1.

What are the key properties of 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol?

2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol has a molecular weight of 366.46 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3aS,4R,9bS)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 135677533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).