(3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C23H25BrN2O — CID 124677895

About (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

(3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 124677895) has the molecular formula C23H25BrN2O and a molecular weight of 425.37 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 124677895
• Molecular Formula: C23H25BrN2O
• Molecular Weight: 425.37 g/mol
• Exact Mass: 424.12
• IUPAC Name: (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C23H25BrN2O/c1-3-26(4-2)23(27)16-10-13-21-20(14-16)18-6-5-7-19(18)22(25-21)15-8-11-17(24)12-9-15/h5-6,8-14,18-19,22,25H,3-4,7H2,1-2H3/t18-,19-,22-/m1/s1
• InChIKey: ALUHAIVAFPIWOB-WOIUINJBSA-N
• XLogP: 5.76
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.37
LogP ≤ 5	5.76
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,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 124677895) is (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

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

The canonical SMILES for (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2.

What is the InChIKey of (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is ALUHAIVAFPIWOB-WOIUINJBSA-N. The full InChI is InChI=1S/C23H25BrN2O/c1-3-26(4-2)23(27)16-10-13-21-20(14-16)18-6-5-7-19(18)22(25-21)15-8-11-17(24)12-9-15/h5-6,8-14,18-19,22,25H,3-4,7H2,1-2H3/t18-,19-,22-/m1/s1.

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

(3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-4-(4-bromophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 124677895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).