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

C23H25BrN2O2 — CID 124677917

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

(3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 124677917) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 124677917
• Molecular Formula: C23H25BrN2O2
• Molecular Weight: 441.37 g/mol
• Exact Mass: 440.11
• IUPAC Name: (3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: COCCCNC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C23H25BrN2O2/c1-28-13-3-12-25-23(27)16-8-11-21-20(14-16)18-4-2-5-19(18)22(26-21)15-6-9-17(24)10-7-15/h2,4,6-11,14,18-19,22,26H,3,5,12-13H2,1H3,(H,25,27)/t18-,19+,22-/m1/s1
• InChIKey: QXNZFKVUXOSUBA-XQBPLPMBSA-N
• XLogP: 5.04
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 124677917) is (3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

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

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

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

The InChIKey is QXNZFKVUXOSUBA-XQBPLPMBSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-28-13-3-12-25-23(27)16-8-11-21-20(14-16)18-4-2-5-19(18)22(26-21)15-6-9-17(24)10-7-15/h2,4,6-11,14,18-19,22,26H,3,5,12-13H2,1H3,(H,25,27)/t18-,19+,22-/m1/s1.

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

(3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bR)-4-(4-bromophenyl)-N-(3-methoxypropyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 124677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).