8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C35H33Cl2N3O2S — CID 17241322

About 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241322) has the molecular formula C35H33Cl2N3O2S and a molecular weight of 630.64 g/mol. Its IUPAC name is 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241322
• Molecular Formula: C35H33Cl2N3O2S
• Molecular Weight: 630.64 g/mol
• Exact Mass: 629.17
• IUPAC Name: 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C35H33Cl2N3O2S/c36-31-16-8-15-29(33(31)37)34-28-14-7-13-27(28)30-23-26(17-18-32(30)38-34)43(41,42)40-21-19-39(20-22-40)35(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,15-18,23,27-28,34-35,38H,14,19-22H2
• InChIKey: GVPKJSMPIQJALD-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241322) is 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cccc(Cl)c1Cl)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is GVPKJSMPIQJALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O2S/c36-31-16-8-15-29(33(31)37)34-28-14-7-13-27(28)30-23-26(17-18-32(30)38-34)43(41,42)40-21-19-39(20-22-40)35(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,15-18,23,27-28,34-35,38H,14,19-22H2.

What are the key properties of 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 630.64 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).