(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H25N3O2 — CID 97458306

IUPAC(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOCCO[C@@H]1C[C@H]2CN(Cc3ccccn3)CCN2C1
InChIInChI=1S/C16H25N3O2/c1-20-8-9-21-16-10-15-12-18(6-7-19(15)13-16)11-14-4-2-3-5-17-14/h2-5,15-16H,6-13H2,1H3/t15-,16+/m0/s1
InChIKeyWWROIWGKUFBFHM-JKSUJKDBSA-N
MW291.39 g/mol
LogP1.00
Rot. Bonds6

About (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458306) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458306
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOCCO[C@@H]1C[C@H]2CN(Cc3ccccn3)CCN2C1
InChIInChI=1S/C16H25N3O2/c1-20-8-9-21-16-10-15-12-18(6-7-19(15)13-16)11-14-4-2-3-5-17-14/h2-5,15-16H,6-13H2,1H3/t15-,16+/m0/s1
InChIKeyWWROIWGKUFBFHM-JKSUJKDBSA-N
XLogP1.00
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(7S,8aR)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-methyl-1,3-thiazole
CID 125191349
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386275
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131663990
2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155863990
(3aR,6aS)-2-(2-methoxyethyl)-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452990
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808
(7R,8aS)-7-(2-methoxyethoxy)-2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386232
2-[[3-[1-(2-methoxyethyl)-5-methylimidazol-2-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91923872
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 97386276
2-[[(3S)-3-ethoxypiperidin-1-yl]methyl]pyridine
CID 95632872
2-amino-4-methoxy-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 62473760
(6R)-6-(3-methylbutoxy)-4-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 75367807

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458306) is (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COCCO[C@@H]1C[C@H]2CN(Cc3ccccn3)CCN2C1.
What is the InChIKey of (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is WWROIWGKUFBFHM-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-20-8-9-21-16-10-15-12-18(6-7-19(15)13-16)11-14-4-2-3-5-17-14/h2-5,15-16H,6-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 291.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(2-methoxyethoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).