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

C24H41N3O6S — CID 140684479

IUPACethyl (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
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(OC)C(N4CCCS4(=O)=O)C3)CC21
InChIInChI=1S/C24H41N3O6S/c1-5-33-24(29)25-15-16(2)27(17(3)28)20-9-7-18(13-21(20)25)19-8-10-23(32-4)22(14-19)26-11-6-12-34(26,30)31/h16,18-23H,5-15H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyCJOUDMIJAJJOEV-JUWQVUAISA-N
MW499.67 g/mol
LogP2.45
Rot. Bonds4

About 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

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 (PubChem CID 140684479) has the molecular formula C24H41N3O6S and a molecular weight of 499.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID140684479
Molecular FormulaC24H41N3O6S
Molecular Weight499.67 g/mol
Exact Mass499.27
IUPAC Nameethyl (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
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(OC)C(N4CCCS4(=O)=O)C3)CC21
InChIInChI=1S/C24H41N3O6S/c1-5-33-24(29)25-15-16(2)27(17(3)28)20-9-7-18(13-21(20)25)19-8-10-23(32-4)22(14-19)26-11-6-12-34(26,30)31/h16,18-23H,5-15H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyCJOUDMIJAJJOEV-JUWQVUAISA-N
XLogP2.45
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.67
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684342
ethyl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684508
propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684527
propan-2-yl (2S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)cyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737600
oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684313
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684354
propan-2-yl (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 140684403
cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684407
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684417
cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684460
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
propan-2-yl (3S)-4-acetyl-7-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CCC(OC)C(N4CCCS4(=O)=O)C3)CC21.
What is the InChIKey of 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?
The InChIKey is CJOUDMIJAJJOEV-JUWQVUAISA-N. The full InChI is InChI=1S/C24H41N3O6S/c1-5-33-24(29)25-15-16(2)27(17(3)28)20-9-7-18(13-21(20)25)19-8-10-23(32-4)22(14-19)26-11-6-12-34(26,30)31/h16,18-23H,5-15H2,1-4H3/t16-,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.67 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140684479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).