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

C26H44N2O5S — CID 118080540

IUPAC(4-methylcyclohexyl) (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)OC2CCC(C)CC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O5S/c1-17-5-10-22(11-6-17)33-26(30)27-16-18(2)28(19(3)29)24-14-9-21(15-25(24)27)20-7-12-23(13-8-20)34(4,31)32/h17-18,20-25H,5-16H2,1-4H3/t17?,18-,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyPMNMTVYMYYQHLL-WBTYWWOGSA-N
MW496.71 g/mol
LogP4.39
Rot. Bonds3

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

(4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080540) has the molecular formula C26H44N2O5S and a molecular weight of 496.71 g/mol. Its IUPAC name is (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080540
Molecular FormulaC26H44N2O5S
Molecular Weight496.71 g/mol
Exact Mass496.30
IUPAC Name(4-methylcyclohexyl) (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)OC2CCC(C)CC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O5S/c1-17-5-10-22(11-6-17)33-26(30)27-16-18(2)28(19(3)29)24-14-9-21(15-25(24)27)20-7-12-23(13-8-20)34(4,31)32/h17-18,20-25H,5-16H2,1-4H3/t17?,18-,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyPMNMTVYMYYQHLL-WBTYWWOGSA-N
XLogP4.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methylcyclohexyl) (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 (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080540) is (4-methylcyclohexyl) (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 (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) (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)OC2CCC(C)CC2)C[C@@H]1C.
What is the InChIKey of (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is PMNMTVYMYYQHLL-WBTYWWOGSA-N. The full InChI is InChI=1S/C26H44N2O5S/c1-17-5-10-22(11-6-17)33-26(30)27-16-18(2)28(19(3)29)24-14-9-21(15-25(24)27)20-7-12-23(13-8-20)34(4,31)32/h17-18,20-25H,5-16H2,1-4H3/t17?,18-,20?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(4-methylcyclohexyl) (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 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).