cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C24H40N2O5S — CID 118080553

IUPACcyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCCC2)C[C@@H]1C
InChIInChI=1S/C24H40N2O5S/c1-16-15-25(24(28)31-20-6-4-5-7-20)23-14-19(10-13-22(23)26(16)17(2)27)18-8-11-21(12-9-18)32(3,29)30/h16,18-23H,4-15H2,1-3H3/t16-,18?,19?,21?,22?,23?/m0/s1
InChIKeyHDBATVDXTSBRRZ-ZXLPQJLBSA-N
MW468.66 g/mol
LogP3.76
Rot. Bonds3

About cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080553) has the molecular formula C24H40N2O5S and a molecular weight of 468.66 g/mol. Its IUPAC name is cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080553
Molecular FormulaC24H40N2O5S
Molecular Weight468.66 g/mol
Exact Mass468.27
IUPAC Namecyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCCC2)C[C@@H]1C
InChIInChI=1S/C24H40N2O5S/c1-16-15-25(24(28)31-20-6-4-5-7-20)23-14-19(10-13-22(23)26(16)17(2)27)18-8-11-21(12-9-18)32(3,29)30/h16,18-23H,4-15H2,1-3H3/t16-,18?,19?,21?,22?,23?/m0/s1
InChIKeyHDBATVDXTSBRRZ-ZXLPQJLBSA-N
XLogP3.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080553) is cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCCC2)C[C@@H]1C.
What is the InChIKey of cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HDBATVDXTSBRRZ-ZXLPQJLBSA-N. The full InChI is InChI=1S/C24H40N2O5S/c1-16-15-25(24(28)31-20-6-4-5-7-20)23-14-19(10-13-22(23)26(16)17(2)27)18-8-11-21(12-9-18)32(3,29)30/h16,18-23H,4-15H2,1-3H3/t16-,18?,19?,21?,22?,23?/m0/s1.
What are the key properties of cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 468.66 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).