(3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C27H27N3O7S — CID 124538518

About (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538518) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538518
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)c(OC)c1
• InChI: InChI=1S/C27H27N3O7S/c1-35-17-8-10-23(26(14-17)37-3)29-38(33,34)18-9-11-22-21(15-18)19-5-4-6-20(19)27(28-22)16-7-12-25(36-2)24(13-16)30(31)32/h4-5,7-15,19-20,27-29H,6H2,1-3H3/t19-,20+,27+/m0/s1
• InChIKey: MEWWEWYGNCPAPJ-ASHZAFPQSA-N
• XLogP: 5.25
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538518) is (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(OC)c([N+](=O)[O-])c2)N3)c(OC)c1.

What is the InChIKey of (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is MEWWEWYGNCPAPJ-ASHZAFPQSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-35-17-8-10-23(26(14-17)37-3)29-38(33,34)18-9-11-22-21(15-18)19-5-4-6-20(19)27(28-22)16-7-12-25(36-2)24(13-16)30(31)32/h4-5,7-15,19-20,27-29H,6H2,1-3H3/t19-,20+,27+/m0/s1.

What are the key properties of (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 537.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).