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

C21H25N3O2 — CID 97458460

IUPAC1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESCc1ccc(O[C@@H]2C[C@H]3CN(C(=O)Cc4ccccn4)CCN3C2)cc1
InChIInChI=1S/C21H25N3O2/c1-16-5-7-19(8-6-16)26-20-13-18-14-24(11-10-23(18)15-20)21(25)12-17-4-2-3-9-22-17/h2-9,18,20H,10-15H2,1H3/t18-,20+/m0/s1
InChIKeyOHQYBJNYBBQRHS-AZUAARDMSA-N
MW351.45 g/mol
LogP2.30
Rot. Bonds4

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

1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (PubChem CID 97458460) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
PubChem CID97458460
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESCc1ccc(O[C@@H]2C[C@H]3CN(C(=O)Cc4ccccn4)CCN3C2)cc1
InChIInChI=1S/C21H25N3O2/c1-16-5-7-19(8-6-16)26-20-13-18-14-24(11-10-23(18)15-20)21(25)12-17-4-2-3-9-22-17/h2-9,18,20H,10-15H2,1H3/t18-,20+/m0/s1
InChIKeyOHQYBJNYBBQRHS-AZUAARDMSA-N
XLogP2.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (CID 97458460) is 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is Cc1ccc(O[C@@H]2C[C@H]3CN(C(=O)Cc4ccccn4)CCN3C2)cc1.
What is the InChIKey of 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The InChIKey is OHQYBJNYBBQRHS-AZUAARDMSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-5-7-19(8-6-16)26-20-13-18-14-24(11-10-23(18)15-20)21(25)12-17-4-2-3-9-22-17/h2-9,18,20H,10-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 351.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97458460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).