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

C28H27ClN2O2 — CID 137065512

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

4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-ethoxyphenol (PubChem CID 137065512) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 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-chloro-6-ethoxyphenol.

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-chloro-6-ethoxyphenol
• PubChem CID: 137065512
• Molecular Formula: C28H27ClN2O2
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.18
• IUPAC Name: 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-ethoxyphenol
• SMILES: CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1O
• InChI: InChI=1S/C28H27ClN2O2/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: KLAYAOBTDJNTBF-WYJNLUMOSA-N
• XLogP: 7.33
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	7.33
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': '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-chloro-6-ethoxyphenol?

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-chloro-6-ethoxyphenol (CID 137065512) is 4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-ethoxyphenol.

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-chloro-6-ethoxyphenol?

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-chloro-6-ethoxyphenol is CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)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-chloro-6-ethoxyphenol?

The InChIKey is KLAYAOBTDJNTBF-WYJNLUMOSA-N. The full InChI is InChI=1S/C28H27ClN2O2/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-chloro-6-ethoxyphenol?

4-[[4-[(3aS,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]iminomethyl]-2-chloro-6-ethoxyphenol has a molecular weight of 458.99 g/mol, XLogP of 7.33, 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-chloro-6-ethoxyphenol is sourced from PubChem (CID 137065512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).