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

C34H34N2O5S — CID 124538503

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

(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538503) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538503
• Molecular Formula: C34H34N2O5S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.22
• IUPAC Name: (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCOc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(Oc5ccccc5)cc4)cc3[C@H]3C=CC[C@H]32)cc1OCC
• InChI: InChI=1S/C34H34N2O5S/c1-3-39-32-20-13-23(21-33(32)40-4-2)34-29-12-8-11-28(29)30-22-27(18-19-31(30)35-34)42(37,38)36-24-14-16-26(17-15-24)41-25-9-6-5-7-10-25/h5-11,13-22,28-29,34-36H,3-4,12H2,1-2H3/t28-,29+,34+/m0/s1
• InChIKey: HLHMBMJLRNAXEB-BHZGVWCHSA-N
• XLogP: 7.90
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	7.90
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-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538503) is (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-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-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ccc(Oc5ccccc5)cc4)cc3[C@H]3C=CC[C@H]32)cc1OCC.

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

The InChIKey is HLHMBMJLRNAXEB-BHZGVWCHSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-3-39-32-20-13-23(21-33(32)40-4-2)34-29-12-8-11-28(29)30-22-27(18-19-31(30)35-34)42(37,38)36-24-14-16-26(17-15-24)41-25-9-6-5-7-10-25/h5-11,13-22,28-29,34-36H,3-4,12H2,1-2H3/t28-,29+,34+/m0/s1.

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

(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 582.72 g/mol, XLogP of 7.90, 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-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).