(3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15BrINO2 — CID 51422828

About (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 51422828) has the molecular formula C19H15BrINO2 and a molecular weight of 496.14 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 51422828
• Molecular Formula: C19H15BrINO2
• Molecular Weight: 496.14 g/mol
• Exact Mass: 494.93
• IUPAC Name: (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Brc1cc2c(cc1[C@@H]1Nc3ccc(I)cc3[C@H]3C=CC[C@@H]31)OCO2
• InChI: InChI=1S/C19H15BrINO2/c20-15-8-18-17(23-9-24-18)7-14(15)19-12-3-1-2-11(12)13-6-10(21)4-5-16(13)22-19/h1-2,4-8,11-12,19,22H,3,9H2/t11-,12-,19+/m0/s1
• InChIKey: RIVTWYVNCSCPEQ-SYTFOFBDSA-N
• XLogP: 5.61
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.14
LogP ≤ 5	5.61
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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 51422828) is (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Brc1cc2c(cc1[C@@H]1Nc3ccc(I)cc3[C@H]3C=CC[C@@H]31)OCO2.

What is the InChIKey of (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is RIVTWYVNCSCPEQ-SYTFOFBDSA-N. The full InChI is InChI=1S/C19H15BrINO2/c20-15-8-18-17(23-9-24-18)7-14(15)19-12-3-1-2-11(12)13-6-10(21)4-5-16(13)22-19/h1-2,4-8,11-12,19,22H,3,9H2/t11-,12-,19+/m0/s1.

What are the key properties of (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 496.14 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 51422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).