[(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone

C23H23BrN2O — CID 29114389

About [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone

[(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone (PubChem CID 29114389) has the molecular formula C23H23BrN2O and a molecular weight of 423.35 g/mol. Its IUPAC name is [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 29114389
• Molecular Formula: C23H23BrN2O
• Molecular Weight: 423.35 g/mol
• Exact Mass: 422.10
• IUPAC Name: [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2)N1CCCC1
• InChI: InChI=1S/C23H23BrN2O/c24-17-9-6-15(7-10-17)22-19-5-3-4-18(19)20-14-16(8-11-21(20)25-22)23(27)26-12-1-2-13-26/h3-4,6-11,14,18-19,22,25H,1-2,5,12-13H2/t18-,19-,22+/m1/s1
• InChIKey: MTWZOMYMUFGQCP-KNKQGSTJSA-N
• XLogP: 5.51
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.35
LogP ≤ 5	5.51
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone (CID 29114389) is [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2)N1CCCC1.

What is the InChIKey of [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is MTWZOMYMUFGQCP-KNKQGSTJSA-N. The full InChI is InChI=1S/C23H23BrN2O/c24-17-9-6-15(7-10-17)22-19-5-3-4-18(19)20-14-16(8-11-21(20)25-22)23(27)26-12-1-2-13-26/h3-4,6-11,14,18-19,22,25H,1-2,5,12-13H2/t18-,19-,22+/m1/s1.

What are the key properties of [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone?

[(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 423.35 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,9bR)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 29114389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).