(4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C25H41N3O7S — CID 140684481

About (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

(4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684481) has the molecular formula C25H41N3O7S and a molecular weight of 527.68 g/mol. Its IUPAC name is (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
• PubChem CID: 140684481
• Molecular Formula: C25H41N3O7S
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.27
• IUPAC Name: (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
• SMILES: CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCC([N+](=O)[O-])CC2)C[C@@H]1C
• InChI: InChI=1S/C25H41N3O7S/c1-16-15-26(25(30)35-21-9-7-20(8-10-21)28(31)32)24-14-19(6-13-23(24)27(16)17(2)29)18-4-11-22(12-5-18)36(3,33)34/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
• InChIKey: YJLDIVBSOVHBQP-LLADYLFFSA-N
• XLogP: 3.40
• TPSA: 127.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The IUPAC name of (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684481) is (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

What is the SMILES notation for (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The canonical SMILES for (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCC([N+](=O)[O-])CC2)C[C@@H]1C.

What is the InChIKey of (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The InChIKey is YJLDIVBSOVHBQP-LLADYLFFSA-N. The full InChI is InChI=1S/C25H41N3O7S/c1-16-15-26(25(30)35-21-9-7-20(8-10-21)28(31)32)24-14-19(6-13-23(24)27(16)17(2)29)18-4-11-22(12-5-18)36(3,33)34/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1.

What are the key properties of (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

(4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 527.68 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).