5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile

C16H30N4 — CID 79942985

IUPAC5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCN1CCN2CCCC2C1
InChIInChI=1S/C16H30N4/c1-3-8-18-16(2,14-17)7-5-9-19-11-12-20-10-4-6-15(20)13-19/h15,18H,3-13H2,1-2H3
InChIKeyVHKBODLIRGYSDG-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.83
Rot. Bonds7

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 79942985) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
PubChem CID79942985
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCN1CCN2CCCC2C1
InChIInChI=1S/C16H30N4/c1-3-8-18-16(2,14-17)7-5-9-19-11-12-20-10-4-6-15(20)13-19/h15,18H,3-13H2,1-2H3
InChIKeyVHKBODLIRGYSDG-UHFFFAOYSA-N
XLogP1.83
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 63150606
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylhexanenitrile
CID 79918629
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylbutanenitrile
CID 79943625
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile
CID 63150692
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)hexan-1-ol
CID 79935464
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-amino-2-methylhexanenitrile
CID 79943540
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(methylamino)propanenitrile
CID 79943938
2-methyl-2-(methylamino)-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)hexanenitrile
CID 63165853
2-(ethylamino)-2-methyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanenitrile
CID 63171363
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803583
5-(2,3-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 62124864
6-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)hexanenitrile
CID 79184004

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile (CID 79942985) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CCCN1CCN2CCCC2C1.
What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is VHKBODLIRGYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-3-8-18-16(2,14-17)7-5-9-19-11-12-20-10-4-6-15(20)13-19/h15,18H,3-13H2,1-2H3.
What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile?
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 278.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 79942985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).