4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C30H35N3O2S — CID 17238854

About 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17238854) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17238854
• Molecular Formula: C30H35N3O2S
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.24
• IUPAC Name: 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCN(CC)c1ccc(C2Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C30H35N3O2S/c1-3-33(4-2)24-15-13-23(14-16-24)30-27-12-8-11-26(27)28-21-25(17-18-29(28)32-30)36(34,35)31-20-19-22-9-6-5-7-10-22/h5-11,13-18,21,26-27,30-32H,3-4,12,19-20H2,1-2H3
• InChIKey: BIBGEHWMSBBMKX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17238854) is 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCN(CC)c1ccc(C2Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C3C=CCC32)cc1.

What is the InChIKey of 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is BIBGEHWMSBBMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-3-33(4-2)24-15-13-23(14-16-24)30-27-12-8-11-26(27)28-21-25(17-18-29(28)32-30)36(34,35)31-20-19-22-9-6-5-7-10-22/h5-11,13-18,21,26-27,30-32H,3-4,12,19-20H2,1-2H3.

What are the key properties of 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 501.70 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17238854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).