2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol

C25H21BrN2O — CID 137065426

About 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol

2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol (PubChem CID 137065426) has the molecular formula C25H21BrN2O and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol.

Molecular Properties

• Compound Name: 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol
• PubChem CID: 137065426
• Molecular Formula: C25H21BrN2O
• Molecular Weight: 445.36 g/mol
• Exact Mass: 444.08
• IUPAC Name: 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol
• SMILES: Oc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C25H21BrN2O/c26-18-10-13-24(29)17(14-18)15-27-19-11-8-16(9-12-19)25-22-6-3-5-20(22)21-4-1-2-7-23(21)28-25/h1-5,7-15,20,22,25,28-29H,6H2/b27-15+/t20-,22+,25-/m0/s1
• InChIKey: AXZLGUIZJPHXLA-QSKSHKASSA-N
• XLogP: 6.73
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.36
LogP ≤ 5	6.73
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-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol?

The IUPAC name of 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol (CID 137065426) is 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol.

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

The canonical SMILES for 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol is Oc1ccc(Br)cc1/C=N/c1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@H]32)cc1.

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

The InChIKey is AXZLGUIZJPHXLA-QSKSHKASSA-N. The full InChI is InChI=1S/C25H21BrN2O/c26-18-10-13-24(29)17(14-18)15-27-19-11-8-16(9-12-19)25-22-6-3-5-20(22)21-4-1-2-7-23(21)28-25/h1-5,7-15,20,22,25,28-29H,6H2/b27-15+/t20-,22+,25-/m0/s1.

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

2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol has a molecular weight of 445.36 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3aR,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-4-bromophenol is sourced from PubChem (CID 137065426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).