1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C26H44N2O4S — CID 140685048

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(S(=O)(=O)CC(C)C)CC3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O4S/c1-17(2)16-33(31,32)23-11-8-20(9-12-23)22-10-13-24-25(14-22)27(26(30)21-6-5-7-21)15-18(3)28(24)19(4)29/h17-18,20-25H,5-16H2,1-4H3/t18-,20?,22?,23?,24?,25?/m0/s1
InChIKeyBHIWGOAXWPJHSH-KMQBYFCJSA-N
MW480.72 g/mol
LogP4.03
Rot. Bonds5

About 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140685048) has the molecular formula C26H44N2O4S and a molecular weight of 480.72 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140685048
Molecular FormulaC26H44N2O4S
Molecular Weight480.72 g/mol
Exact Mass480.30
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(S(=O)(=O)CC(C)C)CC3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C26H44N2O4S/c1-17(2)16-33(31,32)23-11-8-20(9-12-23)22-10-13-24-25(14-22)27(26(30)21-6-5-7-21)15-18(3)28(24)19(4)29/h17-18,20-25H,5-16H2,1-4H3/t18-,20?,22?,23?,24?,25?/m0/s1
InChIKeyBHIWGOAXWPJHSH-KMQBYFCJSA-N
XLogP4.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 118080559
1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140734800
1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-ethylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685019
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
CID 140684584
(3S)-4-acetyl-3-methyl-N-(2-methylpropyl)-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 140737597
propan-2-yl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684783
1-[(2S)-2-methyl-6-(4-methylsulfonylcyclohexyl)-4-[4-(trifluoromethoxy)cyclohexanecarbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140685218
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684285
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685185
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684915
oxetan-3-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684788
2-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetamide
CID 140684619

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140685048) is 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(S(=O)(=O)CC(C)C)CC3)CC2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is BHIWGOAXWPJHSH-KMQBYFCJSA-N. The full InChI is InChI=1S/C26H44N2O4S/c1-17(2)16-33(31,32)23-11-8-20(9-12-23)22-10-13-24-25(14-22)27(26(30)21-6-5-7-21)15-18(3)28(24)19(4)29/h17-18,20-25H,5-16H2,1-4H3/t18-,20?,22?,23?,24?,25?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 480.72 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-[4-(2-methylpropylsulfonyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140685048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).