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

C26H44N2O6S — CID 140684375

IUPAC(4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(OC(=O)N2C[C@H](C)N(C(C)=O)C3CCC(C4CCC(S(C)(=O)=O)CC4)CC32)CC1
InChIInChI=1S/C26H44N2O6S/c1-17-16-27(26(30)34-22-10-8-21(33-3)9-11-22)25-15-20(7-14-24(25)28(17)18(2)29)19-5-12-23(13-6-19)35(4,31)32/h17,19-25H,5-16H2,1-4H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyAXYPTLWSPDIIAG-JZBJHPQTSA-N
MW512.71 g/mol
LogP3.77
Rot. Bonds4

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

(4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684375) has the molecular formula C26H44N2O6S and a molecular weight of 512.71 g/mol. Its IUPAC name is (4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684375
Molecular FormulaC26H44N2O6S
Molecular Weight512.71 g/mol
Exact Mass512.29
IUPAC Name(4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(OC(=O)N2C[C@H](C)N(C(C)=O)C3CCC(C4CCC(S(C)(=O)=O)CC4)CC32)CC1
InChIInChI=1S/C26H44N2O6S/c1-17-16-27(26(30)34-22-10-8-21(33-3)9-11-22)25-15-20(7-14-24(25)28(17)18(2)29)19-5-12-23(13-6-19)35(4,31)32/h17,19-25H,5-16H2,1-4H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1
InChIKeyAXYPTLWSPDIIAG-JZBJHPQTSA-N
XLogP3.77
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methoxycyclohexyl) (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-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of (4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684375) is (4-methoxycyclohexyl) (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-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CCC(OC(=O)N2C[C@H](C)N(C(C)=O)C3CCC(C4CCC(S(C)(=O)=O)CC4)CC32)CC1.
What is the InChIKey of (4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is AXYPTLWSPDIIAG-JZBJHPQTSA-N. The full InChI is InChI=1S/C26H44N2O6S/c1-17-16-27(26(30)34-22-10-8-21(33-3)9-11-22)25-15-20(7-14-24(25)28(17)18(2)29)19-5-12-23(13-6-19)35(4,31)32/h17,19-25H,5-16H2,1-4H3/t17-,19?,20?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of (4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 512.71 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).