[4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate

C25H20INO2 — CID 22193533

About [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate

[4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate (PubChem CID 22193533) has the molecular formula C25H20INO2 and a molecular weight of 493.34 g/mol. Its IUPAC name is [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate
• PubChem CID: 22193533
• Molecular Formula: C25H20INO2
• Molecular Weight: 493.34 g/mol
• Exact Mass: 493.05
• IUPAC Name: [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate
• SMILES: O=C(Oc1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@@H]32)cc1)c1ccccc1
• InChI: InChI=1S/C25H20INO2/c26-18-11-14-23-22(15-18)20-7-4-8-21(20)24(27-23)16-9-12-19(13-10-16)29-25(28)17-5-2-1-3-6-17/h1-7,9-15,20-21,24,27H,8H2/t20-,21+,24+/m1/s1
• InChIKey: UWYLVCMDQQZFDW-DPLHUUCSSA-N
• XLogP: 6.34
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.34
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate?

The IUPAC name of [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate (CID 22193533) is [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate.

What is the SMILES notation for [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate?

The canonical SMILES for [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate is O=C(Oc1ccc([C@@H]2Nc3ccc(I)cc3[C@@H]3C=CC[C@@H]32)cc1)c1ccccc1.

What is the InChIKey of [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate?

The InChIKey is UWYLVCMDQQZFDW-DPLHUUCSSA-N. The full InChI is InChI=1S/C25H20INO2/c26-18-11-14-23-22(15-18)20-7-4-8-21(20)24(27-23)16-9-12-19(13-10-16)29-25(28)17-5-2-1-3-6-17/h1-7,9-15,20-21,24,27H,8H2/t20-,21+,24+/m1/s1.

What are the key properties of [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate?

[4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate has a molecular weight of 493.34 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3aS,4R,9bR)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] benzoate is sourced from PubChem (CID 22193533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).