N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C26H23N3O4 — CID 17240983

About N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17240983) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17240983
• Molecular Formula: C26H23N3O4
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.17
• IUPAC Name: N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: O=C(NCc1ccccc1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21
• InChI: InChI=1S/C26H23N3O4/c30-23-13-12-17(29(32)33)14-22(23)25-20-9-4-8-18(20)19-10-5-11-21(24(19)28-25)26(31)27-15-16-6-2-1-3-7-16/h1-8,10-14,18,20,25,28,30H,9,15H2,(H,27,31)
• InChIKey: SQJUIXNUTNOJFS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 104.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17240983) is N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is O=C(NCc1ccccc1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21.

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

The InChIKey is SQJUIXNUTNOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-23-13-12-17(29(32)33)14-22(23)25-20-9-4-8-18(20)19-10-5-11-21(24(19)28-25)26(31)27-15-16-6-2-1-3-7-16/h1-8,10-14,18,20,25,28,30H,9,15H2,(H,27,31).

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

N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17240983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).