6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile

C16H30N4 — CID 63150692

IUPAC6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCN1CCCN2CCCC2C1
InChIInChI=1S/C16H30N4/c1-16(14-17,18-2)8-3-4-9-19-10-6-12-20-11-5-7-15(20)13-19/h15,18H,3-13H2,1-2H3
InChIKeyQCTBJAPTPSVHIY-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.83
Rot. Bonds6

About 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile

6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile (PubChem CID 63150692) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile.

Molecular Properties

Compound Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile
PubChem CID63150692
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCN1CCCN2CCCC2C1
InChIInChI=1S/C16H30N4/c1-16(14-17,18-2)8-3-4-9-19-10-6-12-20-11-5-7-15(20)13-19/h15,18H,3-13H2,1-2H3
InChIKeyQCTBJAPTPSVHIY-UHFFFAOYSA-N
XLogP1.83
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(methylamino)-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)hexanenitrile
CID 63165853
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
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(methylamino)propanenitrile
CID 79943938
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 63151177
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 79942985
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-amino-2-methylhexanenitrile
CID 79943540
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylbutanenitrile
CID 79943625
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
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-2-amine
CID 64682484
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethylhexan-2-amine
CID 63151140
2-(ethylamino)-2-methyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanenitrile
CID 63171363

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile?
The IUPAC name of 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) is 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile.
What is the SMILES notation for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile?
The canonical SMILES for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile is CNC(C)(C#N)CCCCN1CCCN2CCCC2C1.
What is the InChIKey of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile?
The InChIKey is QCTBJAPTPSVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-16(14-17,18-2)8-3-4-9-19-10-6-12-20-11-5-7-15(20)13-19/h15,18H,3-13H2,1-2H3.
What are the key properties of 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile?
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile has a molecular weight of 278.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)hexanenitrile is sourced from PubChem (CID 63150692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).