(3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20BrNO2 — CID 7114490

About (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7114490) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7114490
• Molecular Formula: C20H20BrNO2
• Molecular Weight: 386.29 g/mol
• Exact Mass: 385.07
• IUPAC Name: (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc(OC)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C20H20BrNO2/c1-23-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)24-2/h3-4,6-11,15-16,19,22H,5H2,1-2H3/t15-,16-,19+/m1/s1
• InChIKey: ZTIUKDUSOARIJB-MDZRGWNJSA-N
• XLogP: 5.29
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.29
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7114490) is (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc(OC)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2.

What is the InChIKey of (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is ZTIUKDUSOARIJB-MDZRGWNJSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-23-14-10-17-15-4-3-5-16(15)19(12-6-8-13(21)9-7-12)22-20(17)18(11-14)24-2/h3-4,6-11,15-16,19,22H,5H2,1-2H3/t15-,16-,19+/m1/s1.

What are the key properties of (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 386.29 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(4-bromophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7114490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).