2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone

C20H26N4O4 — CID 100616751

IUPAC2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](Oc3cncc(N(C)C)n3)C2)cc1OC
InChIInChI=1S/C20H26N4O4/c1-23(2)18-11-21-12-19(22-18)28-15-7-8-24(13-15)20(25)10-14-5-6-16(26-3)17(9-14)27-4/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3/t15-/m1/s1
InChIKeyFXFHSSFVDAAUDT-OAHLLOKOSA-N
MW386.45 g/mol
LogP1.78
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 100616751) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
PubChem CID100616751
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](Oc3cncc(N(C)C)n3)C2)cc1OC
InChIInChI=1S/C20H26N4O4/c1-23(2)18-11-21-12-19(22-18)28-15-7-8-24(13-15)20(25)10-14-5-6-16(26-3)17(9-14)27-4/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3/t15-/m1/s1
InChIKeyFXFHSSFVDAAUDT-OAHLLOKOSA-N
XLogP1.78
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-2-ethoxyethanone
CID 91627081
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 90637953
2-cyclohexyl-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
CID 90637761
1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90639595
4-chloro-1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]butan-1-one
CID 90637772
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 90637973
ethyl 3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carboxylate
CID 90637870
1-[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 90637713
N-[(4-chlorophenyl)methyl]-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carboxamide
CID 90638035
N-benzyl-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidine-1-carboxamide
CID 91627152
[3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 90637779
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100656616

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone (CID 100616751) is 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CC[C@@H](Oc3cncc(N(C)C)n3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone?
The InChIKey is FXFHSSFVDAAUDT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-23(2)18-11-21-12-19(22-18)28-15-7-8-24(13-15)20(25)10-14-5-6-16(26-3)17(9-14)27-4/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 386.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100616751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).