(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C30H34N2O5S — CID 124538457

About (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538457) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538457
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OCC)c(OCC)c2)N3)cc1
• InChI: InChI=1S/C30H34N2O5S/c1-4-35-22-13-11-21(12-14-22)32-38(33,34)23-15-16-27-26(19-23)24-8-7-9-25(24)30(31-27)20-10-17-28(36-5-2)29(18-20)37-6-3/h7-8,10-19,24-25,30-32H,4-6,9H2,1-3H3/t24-,25+,30+/m0/s1
• InChIKey: LGJJAVFYEKUPQI-NHWZYIIXSA-N
• XLogP: 6.51
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538457) is (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OCC)c(OCC)c2)N3)cc1.

What is the InChIKey of (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is LGJJAVFYEKUPQI-NHWZYIIXSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-4-35-22-13-11-21(12-14-22)32-38(33,34)23-15-16-27-26(19-23)24-8-7-9-25(24)30(31-27)20-10-17-28(36-5-2)29(18-20)37-6-3/h7-8,10-19,24-25,30-32H,4-6,9H2,1-3H3/t24-,25+,30+/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 534.68 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).