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

C24H26ClN3O4S — CID 17240160

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

8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240160) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17240160
• Molecular Formula: C24H26ClN3O4S
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.13
• IUPAC Name: 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cc(C2Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3C3C=CCC32)ccc1Cl
• InChI: InChI=1S/C24H26ClN3O4S/c25-21-10-8-16(14-23(21)28(29)30)24-19-7-5-6-18(19)20-15-17(9-11-22(20)26-24)33(31,32)27-12-3-1-2-4-13-27/h5-6,8-11,14-15,18-19,24,26H,1-4,7,12-13H2
• InChIKey: PUOJIQZUMQVIGK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	5.64
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 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240160) is 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(C2Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3C3C=CCC32)ccc1Cl.

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

The InChIKey is PUOJIQZUMQVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c25-21-10-8-16(14-23(21)28(29)30)24-19-7-5-6-18(19)20-15-17(9-11-22(20)26-24)33(31,32)27-12-3-1-2-4-13-27/h5-6,8-11,14-15,18-19,24,26H,1-4,7,12-13H2.

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

8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 488.01 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).