(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C16H21N3O4 — CID 95974155

IUPAC(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCOc1ccc(O[C@@H](C)C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1
InChIInChI=1S/C16H21N3O4/c1-11(23-14-5-3-13(22-2)4-6-14)15(20)18-7-8-19-12(10-18)9-17-16(19)21/h3-6,11-12H,7-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyYINZTGNGXRKTJG-RYUDHWBXSA-N
MW319.36 g/mol
LogP0.70
Rot. Bonds4

About (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 95974155) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID95974155
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCOc1ccc(O[C@@H](C)C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1
InChIInChI=1S/C16H21N3O4/c1-11(23-14-5-3-13(22-2)4-6-14)15(20)18-7-8-19-12(10-18)9-17-16(19)21/h3-6,11-12H,7-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyYINZTGNGXRKTJG-RYUDHWBXSA-N
XLogP0.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

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Related Compounds

7-(2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107031951
7-(2-aminopropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091194
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 55130764
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
CID 925146
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 95148539
2-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119563255
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107031946
7-[2-amino-1-(4-methoxyphenyl)ethyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095526
(2R)-2-phenoxy-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124892362
1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
CID 121146998

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 95974155) is (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is COc1ccc(O[C@@H](C)C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1.
What is the InChIKey of (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is YINZTGNGXRKTJG-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(23-14-5-3-13(22-2)4-6-14)15(20)18-7-8-19-12(10-18)9-17-16(19)21/h3-6,11-12H,7-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1.
What are the key properties of (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 319.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[(2S)-2-(4-methoxyphenoxy)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 95974155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).