ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C23H40N4O5S — CID 140684700

IUPACethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(S(=O)(=O)N4CCCN4)CC3)CC21
InChIInChI=1S/C23H40N4O5S/c1-4-32-23(29)25-15-16(2)27(17(3)28)21-11-8-19(14-22(21)25)18-6-9-20(10-7-18)33(30,31)26-13-5-12-24-26/h16,18-22,24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?/m0/s1
InChIKeyHZXLLZLYOTWKFV-LFWCDEDISA-N
MW484.66 g/mol
LogP2.33
Rot. Bonds4

About ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684700) has the molecular formula C23H40N4O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684700
Molecular FormulaC23H40N4O5S
Molecular Weight484.66 g/mol
Exact Mass484.27
IUPAC Nameethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(S(=O)(=O)N4CCCN4)CC3)CC21
InChIInChI=1S/C23H40N4O5S/c1-4-32-23(29)25-15-16(2)27(17(3)28)21-11-8-19(14-22(21)25)18-6-9-20(10-7-18)33(30,31)26-13-5-12-24-26/h16,18-22,24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?/m0/s1
InChIKeyHZXLLZLYOTWKFV-LFWCDEDISA-N
XLogP2.33
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140734800
ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684479
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
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559
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-[(2S)-4-(cyclopropanecarbonyl)-6-(3-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685019
(4-nitrocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684481
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684421
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684700) is ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(S(=O)(=O)N4CCCN4)CC3)CC21.
What is the InChIKey of ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HZXLLZLYOTWKFV-LFWCDEDISA-N. The full InChI is InChI=1S/C23H40N4O5S/c1-4-32-23(29)25-15-16(2)27(17(3)28)21-11-8-19(14-22(21)25)18-6-9-20(10-7-18)33(30,31)26-13-5-12-24-26/h16,18-22,24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 484.66 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).