[(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone

C15H22N4O3 — CID 97458316

IUPAC[(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone
SMILESCOCCO[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)CCN2C1
InChIInChI=1S/C15H22N4O3/c1-21-6-7-22-13-8-12-10-19(5-4-18(12)11-13)15(20)14-9-16-2-3-17-14/h2-3,9,12-13H,4-8,10-11H2,1H3/t12-,13+/m0/s1
InChIKeyPSLPNSWBCGDBJI-QWHCGFSZSA-N
MW306.37 g/mol
LogP0.04
Rot. Bonds5

About [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone

[(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone (PubChem CID 97458316) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone
PubChem CID97458316
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name[(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone
SMILESCOCCO[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)CCN2C1
InChIInChI=1S/C15H22N4O3/c1-21-6-7-22-13-8-12-10-19(5-4-18(12)11-13)15(20)14-9-16-2-3-17-14/h2-3,9,12-13H,4-8,10-11H2,1H3/t12-,13+/m0/s1
InChIKeyPSLPNSWBCGDBJI-QWHCGFSZSA-N
XLogP0.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone (CID 97458316) is [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone is COCCO[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)CCN2C1.
What is the InChIKey of [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone?
The InChIKey is PSLPNSWBCGDBJI-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-21-6-7-22-13-8-12-10-19(5-4-18(12)11-13)15(20)14-9-16-2-3-17-14/h2-3,9,12-13H,4-8,10-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone?
[(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone has a molecular weight of 306.37 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(2-methoxyethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97458316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).