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

C25H42N2O5S — CID 140684421

IUPACcyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCCC(S(C)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C25H42N2O5S/c1-17-16-26(25(29)32-21-9-5-4-6-10-21)24-15-20(12-13-23(24)27(17)18(2)28)19-8-7-11-22(14-19)33(3,30)31/h17,19-24H,4-16H2,1-3H3/t17-,19?,20?,22?,23?,24?/m0/s1
InChIKeySGPZXFPVPCQXFA-VQCFPDCWSA-N
MW482.69 g/mol
LogP4.15
Rot. Bonds3

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

cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684421) has the molecular formula C25H42N2O5S and a molecular weight of 482.69 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684421
Molecular FormulaC25H42N2O5S
Molecular Weight482.69 g/mol
Exact Mass482.28
IUPAC Namecyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCCC(S(C)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C25H42N2O5S/c1-17-16-26(25(29)32-21-9-5-4-6-10-21)24-15-20(12-13-23(24)27(17)18(2)28)19-8-7-11-22(14-19)33(3,30)31/h17,19-24H,4-16H2,1-3H3/t17-,19?,20?,22?,23?,24?/m0/s1
InChIKeySGPZXFPVPCQXFA-VQCFPDCWSA-N
XLogP4.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
oxetan-3-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684788
(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-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559
1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685019
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
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
(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 140737597
piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684489
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
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
ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684700

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684421) is cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCCC(S(C)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is SGPZXFPVPCQXFA-VQCFPDCWSA-N. The full InChI is InChI=1S/C25H42N2O5S/c1-17-16-26(25(29)32-21-9-5-4-6-10-21)24-15-20(12-13-23(24)27(17)18(2)28)19-8-7-11-22(14-19)33(3,30)31/h17,19-24H,4-16H2,1-3H3/t17-,19?,20?,22?,23?,24?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 482.69 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).