1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

C22H39N3O6S — CID 140684924

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CCC(CS(N)(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H39N3O6S/c1-14(2)31-21(26)24-12-15(3)25(22(27)30-4)19-10-9-18(11-20(19)24)17-7-5-16(6-8-17)13-32(23,28)29/h14-20H,5-13H2,1-4H3,(H2,23,28,29)/t15-,16?,17?,18?,19?,20?/m0/s1
InChIKeyQQPVGGPKUWCXIX-ZZRKNQPCSA-N
MW473.64 g/mol
LogP2.94
Rot. Bonds4

About 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (PubChem CID 140684924) has the molecular formula C22H39N3O6S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
PubChem CID140684924
Molecular FormulaC22H39N3O6S
Molecular Weight473.64 g/mol
Exact Mass473.26
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1C2CCC(C3CCC(CS(N)(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H39N3O6S/c1-14(2)31-21(26)24-12-15(3)25(22(27)30-4)19-10-9-18(11-20(19)24)17-7-5-16(6-8-17)13-32(23,28)29/h14-20H,5-13H2,1-4H3,(H2,23,28,29)/t15-,16?,17?,18?,19?,20?/m0/s1
InChIKeyQQPVGGPKUWCXIX-ZZRKNQPCSA-N
XLogP2.94
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
CID 140685065
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684879
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-(1-methyltriazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684858
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(imidazolidin-4-ylmethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684706
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
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(oxan-4-ylamino)propan-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 118080649
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
propan-2-yl (3S)-7-[4-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684318
propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684319
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684723

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate (CID 140684924) is 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is COC(=O)N1C2CCC(C3CCC(CS(N)(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
The InChIKey is QQPVGGPKUWCXIX-ZZRKNQPCSA-N. The full InChI is InChI=1S/C22H39N3O6S/c1-14(2)31-21(26)24-12-15(3)25(22(27)30-4)19-10-9-18(11-20(19)24)17-7-5-16(6-8-17)13-32(23,28)29/h14-20H,5-13H2,1-4H3,(H2,23,28,29)/t15-,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate has a molecular weight of 473.64 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 140684924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).