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

C26H44N2O5S — CID 118080541

IUPACcyclohexylmethyl (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)OCC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O5S/c1-18-16-27(26(30)33-17-20-7-5-4-6-8-20)25-15-22(11-14-24(25)28(18)19(2)29)21-9-12-23(13-10-21)34(3,31)32/h18,20-25H,4-17H2,1-3H3/t18-,21?,22?,23?,24?,25?/m0/s1
InChIKeyBXUHFYCESDQDGW-XJQYFUBHSA-N
MW496.71 g/mol
LogP4.40
Rot. Bonds4

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

cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080541) has the molecular formula C26H44N2O5S and a molecular weight of 496.71 g/mol. Its IUPAC name is cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080541
Molecular FormulaC26H44N2O5S
Molecular Weight496.71 g/mol
Exact Mass496.30
IUPAC Namecyclohexylmethyl (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)OCC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O5S/c1-18-16-27(26(30)33-17-20-7-5-4-6-8-20)25-15-22(11-14-24(25)28(18)19(2)29)21-9-12-23(13-10-21)34(3,31)32/h18,20-25H,4-17H2,1-3H3/t18-,21?,22?,23?,24?,25?/m0/s1
InChIKeyBXUHFYCESDQDGW-XJQYFUBHSA-N
XLogP4.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-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 cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080541) is cyclohexylmethyl (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 cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexylmethyl (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)OCC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is BXUHFYCESDQDGW-XJQYFUBHSA-N. The full InChI is InChI=1S/C26H44N2O5S/c1-18-16-27(26(30)33-17-20-7-5-4-6-8-20)25-15-22(11-14-24(25)28(18)19(2)29)21-9-12-23(13-10-21)34(3,31)32/h18,20-25H,4-17H2,1-3H3/t18-,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 496.71 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).