4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol

C28H27IN2O2 — CID 137065506

About 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol

4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol (PubChem CID 137065506) has the molecular formula C28H27IN2O2 and a molecular weight of 550.44 g/mol. Its IUPAC name is 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol.

Molecular Properties

• Compound Name: 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol
• PubChem CID: 137065506
• Molecular Formula: C28H27IN2O2
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol
• SMILES: CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(I)c1O
• InChI: InChI=1S/C28H27IN2O2/c1-3-33-26-15-18(14-24(29)28(26)32)16-30-20-10-8-19(9-11-20)27-22-6-4-5-21(22)23-13-17(2)7-12-25(23)31-27/h4-5,7-16,21-22,27,31-32H,3,6H2,1-2H3/b30-16+/t21-,22+,27+/m1/s1
• InChIKey: OFDNSASEISIMRB-WYJNLUMOSA-N
• XLogP: 7.28
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol?

The IUPAC name of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol (CID 137065506) is 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol.

What is the SMILES notation for 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol?

The canonical SMILES for 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol is CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(I)c1O.

What is the InChIKey of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol?

The InChIKey is OFDNSASEISIMRB-WYJNLUMOSA-N. The full InChI is InChI=1S/C28H27IN2O2/c1-3-33-26-15-18(14-24(29)28(26)32)16-30-20-10-8-19(9-11-20)27-22-6-4-5-21(22)23-13-17(2)7-12-25(23)31-27/h4-5,7-16,21-22,27,31-32H,3,6H2,1-2H3/b30-16+/t21-,22+,27+/m1/s1.

What are the key properties of 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol?

4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol has a molecular weight of 550.44 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-ethoxy-6-iodophenol is sourced from PubChem (CID 137065506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).