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

C22H23N3O3 — CID 17240350

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

4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17240350) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17240350
• Molecular Formula: C22H23N3O3
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.17
• IUPAC Name: 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: CC(C)NC(=O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC=CC21
• InChI: InChI=1S/C22H23N3O3/c1-13(2)23-22(26)19-11-5-10-18-16-8-4-9-17(16)20(24-21(18)19)14-6-3-7-15(12-14)25(27)28/h3-8,10-13,16-17,20,24H,9H2,1-2H3,(H,23,26)
• InChIKey: KLRHMYNWIPAPEH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 84.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	4.56
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 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17240350) is 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is CC(C)NC(=O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC=CC21.

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

The InChIKey is KLRHMYNWIPAPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13(2)23-22(26)19-11-5-10-18-16-8-4-9-17(16)20(24-21(18)19)14-6-3-7-15(12-14)25(27)28/h3-8,10-13,16-17,20,24H,9H2,1-2H3,(H,23,26).

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

4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17240350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).