4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile

C16H17N3O2 — CID 82857144

IUPAC4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCN3C(=O)CCC3C2)cc1
InChIInChI=1S/C16H17N3O2/c17-9-12-1-3-13(4-2-12)15(20)11-18-7-8-19-14(10-18)5-6-16(19)21/h1-4,14H,5-8,10-11H2
InChIKeyCMDSIMFVXAKTBT-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.05
Rot. Bonds3

About 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile

4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile (PubChem CID 82857144) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile
PubChem CID82857144
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCN3C(=O)CCC3C2)cc1
InChIInChI=1S/C16H17N3O2/c17-9-12-1-3-13(4-2-12)15(20)11-18-7-8-19-14(10-18)5-6-16(19)21/h1-4,14H,5-8,10-11H2
InChIKeyCMDSIMFVXAKTBT-UHFFFAOYSA-N
XLogP1.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile with MolForge

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Related Compounds

2-phenacyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863471
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857026
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
2-[3-(4-fluorophenyl)-3-oxopropyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855659
2-[2-(furan-2-yl)-2-oxoethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863884
2-(2-cyclopropyl-2-oxoethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82864086
4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzonitrile
CID 62025688
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]benzonitrile
CID 107228070
1-[2-(4-cyanophenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228110
2-(2-cyclohexyl-2-oxoethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 104751025
4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
CID 63622996
2-[2-(aminomethyl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103071139

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile (CID 82857144) is 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CN2CCN3C(=O)CCC3C2)cc1.
What is the InChIKey of 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile?
The InChIKey is CMDSIMFVXAKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-9-12-1-3-13(4-2-12)15(20)11-18-7-8-19-14(10-18)5-6-16(19)21/h1-4,14H,5-8,10-11H2.
What are the key properties of 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile?
4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile is sourced from PubChem (CID 82857144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).