methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

C18H29N3O4 — CID 2954703

IUPACmethyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)NC1CCCCC1
InChIInChI=1S/C18H29N3O4/c1-25-16(22)11-15-17(23)20-13-9-5-6-10-14(13)21(15)18(24)19-12-7-3-2-4-8-12/h12-15H,2-11H2,1H3,(H,19,24)(H,20,23)
InChIKeyXVOGGUSAABMAFY-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.70
Rot. Bonds3

About methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate

methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (PubChem CID 2954703) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
PubChem CID2954703
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Namemethyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NC2CCCCC2N1C(=O)NC1CCCCC1
InChIInChI=1S/C18H29N3O4/c1-25-16(22)11-15-17(23)20-13-9-5-6-10-14(13)21(15)18(24)19-12-7-3-2-4-8-12/h12-15H,2-11H2,1H3,(H,19,24)(H,20,23)
InChIKeyXVOGGUSAABMAFY-UHFFFAOYSA-N
XLogP1.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate with MolForge

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Related Compounds

Methyl (3-oxodecahydroquinoxalin-2-yl)acetate
CID 2950726
2-Quinoxalineacetic acid, 1-[(ethylamino)carbonyl]decahydro-3-oxo-, ethyl ester
CID 2969387
Ethyl [1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 4889004
Methyl 2-[1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 2950779
Ethyl (3-oxodecahydroquinoxalin-2-yl)acetate
CID 2966520
Methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate
CID 10364173
Methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate
CID 134915277
Methyl 2-[3-oxo-1-(2,2,2-trifluoroacetyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
CID 4893694
methyl 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 1288811
methyl 2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 6542009
ethyl 2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 6558764
methyl 2-[(2S)-1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 719020

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate (CID 2954703) is methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is COC(=O)CC1C(=O)NC2CCCCC2N1C(=O)NC1CCCCC1.
What is the InChIKey of methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
The InChIKey is XVOGGUSAABMAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-25-16(22)11-15-17(23)20-13-9-5-6-10-14(13)21(15)18(24)19-12-7-3-2-4-8-12/h12-15H,2-11H2,1H3,(H,19,24)(H,20,23).
What are the key properties of methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate?
methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(cyclohexylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate is sourced from PubChem (CID 2954703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).