propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C24H42N2O6S — CID 140684469

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(OCCS(C)(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H42N2O6S/c1-16(2)32-24(28)25-15-17(3)26(18(4)27)22-11-8-20(14-23(22)25)19-6-9-21(10-7-19)31-12-13-33(5,29)30/h16-17,19-23H,6-15H2,1-5H3/t17-,19?,20?,21?,22?,23?/m0/s1
InChIKeyHUYBELYTRCIBQE-OFMYLZDYSA-N
MW486.68 g/mol
LogP3.24
Rot. Bonds6

About propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684469) has the molecular formula C24H42N2O6S and a molecular weight of 486.68 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684469
Molecular FormulaC24H42N2O6S
Molecular Weight486.68 g/mol
Exact Mass486.28
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(OCCS(C)(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H42N2O6S/c1-16(2)32-24(28)25-15-17(3)26(18(4)27)22-11-8-20(14-23(22)25)19-6-9-21(10-7-19)31-12-13-33(5,29)30/h16-17,19-23H,6-15H2,1-5H3/t17-,19?,20?,21?,22?,23?/m0/s1
InChIKeyHUYBELYTRCIBQE-OFMYLZDYSA-N
XLogP3.24
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684469) is propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(OCCS(C)(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HUYBELYTRCIBQE-OFMYLZDYSA-N. The full InChI is InChI=1S/C24H42N2O6S/c1-16(2)32-24(28)25-15-17(3)26(18(4)27)22-11-8-20(14-23(22)25)19-6-9-21(10-7-19)31-12-13-33(5,29)30/h16-17,19-23H,6-15H2,1-5H3/t17-,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 486.68 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).