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

C20H36N2O3 — CID 140684346

IUPAC1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCOC1CC(CN2C[C@H](C)N(C(C)=O)C3CCCCC32)CC(OC)C1
InChIInChI=1S/C20H36N2O3/c1-14-12-21(13-16-9-17(24-3)11-18(10-16)25-4)19-7-5-6-8-20(19)22(14)15(2)23/h14,16-20H,5-13H2,1-4H3/t14-,16?,17?,18?,19?,20?/m0/s1
InChIKeyJJFVTZMTRQACMG-XSKKXZQRSA-N
MW352.52 g/mol
LogP2.68
Rot. Bonds4

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

1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684346) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684346
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCOC1CC(CN2C[C@H](C)N(C(C)=O)C3CCCCC32)CC(OC)C1
InChIInChI=1S/C20H36N2O3/c1-14-12-21(13-16-9-17(24-3)11-18(10-16)25-4)19-7-5-6-8-20(19)22(14)15(2)23/h14,16-20H,5-13H2,1-4H3/t14-,16?,17?,18?,19?,20?/m0/s1
InChIKeyJJFVTZMTRQACMG-XSKKXZQRSA-N
XLogP2.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(2S)-4-[[3-[2-(dimethylamino)ethoxy]cyclohexyl]methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684842
1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684958
1-[(2S)-4-(4-methoxy-2-methylcyclohexyl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684883
1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684734
1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone
CID 140684554
1-[(3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]ethanone
CID 18644989
1-[(3-methoxycyclobutyl)methyl]-4-methylpiperidine
CID 129199350
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
CID 124835824
1-(2,6-dimethoxypiperidin-1-yl)ethanone
CID 21322863
ethyl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684479
1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684873

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684346) is 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is COC1CC(CN2C[C@H](C)N(C(C)=O)C3CCCCC32)CC(OC)C1.
What is the InChIKey of 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is JJFVTZMTRQACMG-XSKKXZQRSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-14-12-21(13-16-9-17(24-3)11-18(10-16)25-4)19-7-5-6-8-20(19)22(14)15(2)23/h14,16-20H,5-13H2,1-4H3/t14-,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 352.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).