4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C23H25N3O4S — CID 17240311

About 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240311) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17240311
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cccc(C2Nc3ccc(S(=O)(=O)N4CCCCC4)cc3C3C=CCC32)c1
• InChI: InChI=1S/C23H25N3O4S/c27-26(28)17-7-4-6-16(14-17)23-20-9-5-8-19(20)21-15-18(10-11-22(21)24-23)31(29,30)25-12-2-1-3-13-25/h4-8,10-11,14-15,19-20,23-24H,1-3,9,12-13H2
• InChIKey: IDUXWXBPJPSBTQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240311) is 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cccc(C2Nc3ccc(S(=O)(=O)N4CCCCC4)cc3C3C=CCC32)c1.

What is the InChIKey of 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is IDUXWXBPJPSBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-26(28)17-7-4-6-16(14-17)23-20-9-5-8-19(20)21-15-18(10-11-22(21)24-23)31(29,30)25-12-2-1-3-13-25/h4-8,10-11,14-15,19-20,23-24H,1-3,9,12-13H2.

What are the key properties of 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 439.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).