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

C24H41N3O5S — CID 140684513

IUPACpropan-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
SMILESCC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H41N3O5S/c1-16(2)32-24(29)25-15-17(3)27(18(4)28)22-11-8-20(14-23(22)25)19-6-9-21(10-7-19)26-12-5-13-33(26,30)31/h16-17,19-23H,5-15H2,1-4H3/t17-,19?,20?,21?,22?,23?/m0/s1
InChIKeyXVSIAAPLFJNXCA-OFMYLZDYSA-N
MW483.68 g/mol
LogP3.22
Rot. Bonds3

About 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

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 (PubChem CID 140684513) has the molecular formula C24H41N3O5S and a molecular weight of 483.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID140684513
Molecular FormulaC24H41N3O5S
Molecular Weight483.68 g/mol
Exact Mass483.28
IUPAC Namepropan-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
SMILESCC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H41N3O5S/c1-16(2)32-24(29)25-15-17(3)27(18(4)28)22-11-8-20(14-23(22)25)19-6-9-21(10-7-19)26-12-5-13-33(26,30)31/h16-17,19-23H,5-15H2,1-4H3/t17-,19?,20?,21?,22?,23?/m0/s1
InChIKeyXVSIAAPLFJNXCA-OFMYLZDYSA-N
XLogP3.22
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is XVSIAAPLFJNXCA-OFMYLZDYSA-N. The full InChI is InChI=1S/C24H41N3O5S/c1-16(2)32-24(29)25-15-17(3)27(18(4)28)22-11-8-20(14-23(22)25)19-6-9-21(10-7-19)26-12-5-13-33(26,30)31/h16-17,19-23H,5-15H2,1-4H3/t17-,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.68 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140684513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).