(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18INO — CID 11904121

About (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11904121) has the molecular formula C19H18INO and a molecular weight of 403.26 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 11904121
• Molecular Formula: C19H18INO
• Molecular Weight: 403.26 g/mol
• Exact Mass: 403.04
• IUPAC Name: (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@@H]21
• InChI: InChI=1S/C19H18INO/c1-22-18-8-3-2-5-15(18)19-14-7-4-6-13(14)16-11-12(20)9-10-17(16)21-19/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14-,19+/m0/s1
• InChIKey: NUAVAFAHUHNVNE-CKFHNAJUSA-N
• XLogP: 5.13
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.26
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11904121) is (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccccc1[C@@H]1Nc2ccc(I)cc2[C@H]2C=CC[C@@H]21.

What is the InChIKey of (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is NUAVAFAHUHNVNE-CKFHNAJUSA-N. The full InChI is InChI=1S/C19H18INO/c1-22-18-8-3-2-5-15(18)19-14-7-4-6-13(14)16-11-12(20)9-10-17(16)21-19/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14-,19+/m0/s1.

What are the key properties of (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 403.26 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-8-iodo-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11904121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).