2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone

C19H21N3O5 — CID 100656616

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
SMILESCOc1cncc(O[C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C19H21N3O5/c1-24-17-9-20-10-18(21-17)27-14-3-2-6-22(11-14)19(23)8-13-4-5-15-16(7-13)26-12-25-15/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3/t14-/m0/s1
InChIKeyGKMGLUVUJSIRFW-AWEZNQCLSA-N
MW371.39 g/mol
LogP1.83
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone (PubChem CID 100656616) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
PubChem CID100656616
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
SMILESCOc1cncc(O[C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C19H21N3O5/c1-24-17-9-20-10-18(21-17)27-14-3-2-6-22(11-14)19(23)8-13-4-5-15-16(7-13)26-12-25-15/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3/t14-/m0/s1
InChIKeyGKMGLUVUJSIRFW-AWEZNQCLSA-N
XLogP1.83
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261467
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone
CID 100654984
1-[(3R)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-ylethanone
CID 100656722
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazin-2-yloxypiperidine-1-carboxamide
CID 91627929
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261615
2-(3,4-dimethoxyphenyl)-1-[(3R)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]ethanone
CID 100616751
1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 90637305
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
2-benzylsulfanyl-1-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 90637393
[(3R)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 100657258
(E)-1-[3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]but-2-en-1-one
CID 91628176

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone (CID 100656616) is 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone is COc1cncc(O[C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is GKMGLUVUJSIRFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-24-17-9-20-10-18(21-17)27-14-3-2-6-22(11-14)19(23)8-13-4-5-15-16(7-13)26-12-25-15/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 371.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 100656616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).