2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile

C16H26N4O — CID 103198049

IUPAC2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
SMILESCC(C#N)(CCCN1CCCC2C(=O)NCC21)NC1CC1
InChIInChI=1S/C16H26N4O/c1-16(11-17,19-12-5-6-12)7-3-9-20-8-2-4-13-14(20)10-18-15(13)21/h12-14,19H,2-10H2,1H3,(H,18,21)
InChIKeyYJSTWLUZSRBLII-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.01
Rot. Bonds6

About 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile

2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile (PubChem CID 103198049) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
PubChem CID103198049
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
SMILESCC(C#N)(CCCN1CCCC2C(=O)NCC21)NC1CC1
InChIInChI=1S/C16H26N4O/c1-16(11-17,19-12-5-6-12)7-3-9-20-8-2-4-13-14(20)10-18-15(13)21/h12-14,19H,2-10H2,1H3,(H,18,21)
InChIKeyYJSTWLUZSRBLII-UHFFFAOYSA-N
XLogP1.01
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile with MolForge

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Related Compounds

(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 119031176
rac-(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 122163742
(1S,5R)-2-((S)-2-Amino-3-methyl-pentanoyl)-2-aza-bicyclo[3.1.0]hexane-1-carbonitrile; TFA
CID 44321807
2-[4-amino-1-[(2S,4S)-4-methylpyrrolidine-2-carbonyl]piperidin-4-yl]acetonitrile
CID 130444894
5-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 153499419
(1S,5R)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 11390410
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-cyanopentanamide
CID 61876007
(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 82398749
(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one
CID 96621391
2,3,4,4a,5,6,7,7a-Octahydropyrrolo[3,4-b]pyridin-1-yl-(2-methylcyclopropyl)methanone
CID 102679079
1-(2,3,4,4a,5,6,7,7a-Octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylpropan-1-one
CID 102679273
1-(2,3,4,4a,5,6,7,7a-Octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropylethanone
CID 102679460

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile (CID 103198049) is 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile is CC(C#N)(CCCN1CCCC2C(=O)NCC21)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
The InChIKey is YJSTWLUZSRBLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-16(11-17,19-12-5-6-12)7-3-9-20-8-2-4-13-14(20)10-18-15(13)21/h12-14,19H,2-10H2,1H3,(H,18,21).
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile has a molecular weight of 290.41 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile is sourced from PubChem (CID 103198049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).