4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C22H21BrN2O — CID 17236620

About 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17236620) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17236620
• Molecular Formula: C22H21BrN2O
• Molecular Weight: 409.33 g/mol
• Exact Mass: 408.08
• IUPAC Name: 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: C=CCNC(=O)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21
• InChI: InChI=1S/C22H21BrN2O/c1-2-13-24-22(26)19-8-4-7-18-16-5-3-6-17(16)20(25-21(18)19)14-9-11-15(23)12-10-14/h2-5,7-12,16-17,20,25H,1,6,13H2,(H,24,26)
• InChIKey: VHPLJNLLMITDDR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.33
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17236620) is 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is C=CCNC(=O)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21.

What is the InChIKey of 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is VHPLJNLLMITDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O/c1-2-13-24-22(26)19-8-4-7-18-16-5-3-6-17(16)20(25-21(18)19)14-9-11-15(23)12-10-14/h2-5,7-12,16-17,20,25H,1,6,13H2,(H,24,26).

What are the key properties of 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17236620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).