1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

C16H22N2O2 — CID 118738669

IUPAC1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESCC(=O)N1CCN2C[C@H](CO)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H22N2O2/c1-12(20)17-7-8-18-9-14(11-19)16(15(18)10-17)13-5-3-2-4-6-13/h2-6,14-16,19H,7-11H2,1H3/t14-,15-,16-/m1/s1
InChIKeyOZOCBUSTAXCDAE-BZUAXINKSA-N
MW274.36 g/mol
LogP0.93
Rot. Bonds2

About 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 118738669) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
PubChem CID118738669
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESCC(=O)N1CCN2C[C@H](CO)[C@@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C16H22N2O2/c1-12(20)17-7-8-18-9-14(11-19)16(15(18)10-17)13-5-3-2-4-6-13/h2-6,14-16,19H,7-11H2,1H3/t14-,15-,16-/m1/s1
InChIKeyOZOCBUSTAXCDAE-BZUAXINKSA-N
XLogP0.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738589
[(7S,8R,8aS)-2-methyl-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]methanol
CID 118738656
[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
CID 118738657
1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
CID 118738658
2-methoxyethyl (7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118738659
[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
CID 118738668
methyl (7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118738670
1-[(2S,3R)-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-yl]ethanone
CID 155524241
1-[(2S,3R)-2-(hydroxymethyl)-3-[4-[(E)-oct-1-enyl]phenyl]pyrrolidin-1-yl]ethanone
CID 155525567
1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
CID 169447957
N-((2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl)-N-methylacetamide
CID 51360902
1-[4-[2-Benzyl-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 86771541

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (CID 118738669) is 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is CC(=O)N1CCN2C[C@H](CO)[C@@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is OZOCBUSTAXCDAE-BZUAXINKSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(20)17-7-8-18-9-14(11-19)16(15(18)10-17)13-5-3-2-4-6-13/h2-6,14-16,19H,7-11H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 274.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 118738669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).