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

C26H23N3O3 — CID 17241578

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

N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17241578) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17241578
• Molecular Formula: C26H23N3O3
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.17
• IUPAC Name: N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: O=C(NCc1ccccc1)c1cccc2c1NC(c1ccccc1[N+](=O)[O-])C1CC=CC21
• InChI: InChI=1S/C26H23N3O3/c30-26(27-16-17-8-2-1-3-9-17)22-14-7-13-20-18-11-6-12-19(18)24(28-25(20)22)21-10-4-5-15-23(21)29(31)32/h1-11,13-15,18-19,24,28H,12,16H2,(H,27,30)
• InChIKey: ULCGOEALQCQBFR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17241578) is N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is O=C(NCc1ccccc1)c1cccc2c1NC(c1ccccc1[N+](=O)[O-])C1CC=CC21.

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

The InChIKey is ULCGOEALQCQBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-26(27-16-17-8-2-1-3-9-17)22-14-7-13-20-18-11-6-12-19(18)24(28-25(20)22)21-10-4-5-15-23(21)29(31)32/h1-11,13-15,18-19,24,28H,12,16H2,(H,27,30).

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

N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17241578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).