(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C23H41N3O4S — CID 140737597

IUPAC(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)NCC(C)C)C[C@@H]1C
InChIInChI=1S/C23H41N3O4S/c1-15(2)13-24-23(28)25-14-16(3)26(17(4)27)21-11-8-19(12-22(21)25)18-6-9-20(10-7-18)31(5,29)30/h15-16,18-22H,6-14H2,1-5H3,(H,24,28)/t16-,18?,19?,20?,21?,22?/m0/s1
InChIKeyNOQKNNJEXFJIEB-LFWCDEDISA-N
MW455.67 g/mol
LogP3.05
Rot. Bonds4

About (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 140737597) has the molecular formula C23H41N3O4S and a molecular weight of 455.67 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID140737597
Molecular FormulaC23H41N3O4S
Molecular Weight455.67 g/mol
Exact Mass455.28
IUPAC Name(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)NCC(C)C)C[C@@H]1C
InChIInChI=1S/C23H41N3O4S/c1-15(2)13-24-23(28)25-14-16(3)26(17(4)27)21-11-8-19(12-22(21)25)18-6-9-20(10-7-18)31(5,29)30/h15-16,18-22H,6-14H2,1-5H3,(H,24,28)/t16-,18?,19?,20?,21?,22?/m0/s1
InChIKeyNOQKNNJEXFJIEB-LFWCDEDISA-N
XLogP3.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685048
oxetan-3-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684788
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685185
propan-2-yl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684783
(4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684481
1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140734800
1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685218
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
CID 140684584
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684421
propan-2-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685254
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684915

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 140737597) is (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)NCC(C)C)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is NOQKNNJEXFJIEB-LFWCDEDISA-N. The full InChI is InChI=1S/C23H41N3O4S/c1-15(2)13-24-23(28)25-14-16(3)26(17(4)27)21-11-8-19(12-22(21)25)18-6-9-20(10-7-18)31(5,29)30/h15-16,18-22H,6-14H2,1-5H3,(H,24,28)/t16-,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 455.67 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 140737597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).