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

C15H26N4O — CID 106804063

IUPAC2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
SMILESCCC(C#N)(CCCN1CCCC2C(=O)NCC21)NC
InChIInChI=1S/C15H26N4O/c1-3-15(11-16,17-2)7-5-9-19-8-4-6-12-13(19)10-18-14(12)20/h12-13,17H,3-10H2,1-2H3,(H,18,20)
InChIKeyZOKOOZQPIIZDSZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.87
Rot. Bonds6

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

2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile (PubChem CID 106804063) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
PubChem CID106804063
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
SMILESCCC(C#N)(CCCN1CCCC2C(=O)NCC21)NC
InChIInChI=1S/C15H26N4O/c1-3-15(11-16,17-2)7-5-9-19-8-4-6-12-13(19)10-18-14(12)20/h12-13,17H,3-10H2,1-2H3,(H,18,20)
InChIKeyZOKOOZQPIIZDSZ-UHFFFAOYSA-N
XLogP0.87
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-(methylamino)-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

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
2-ethyl-2-(methylamino)-5-(2-methylpyrrolidin-1-yl)pentanenitrile
CID 106802754
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804026
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803115
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
2-[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]acetonitrile
CID 130840662
1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
5-(2,5-dioxopyrrolidin-1-yl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804177
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106803784
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
2-(cyclopropylamino)-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)butanenitrile
CID 103198058
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
CID 103196686

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile (CID 106804063) is 2-ethyl-2-(methylamino)-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-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile is CCC(C#N)(CCCN1CCCC2C(=O)NCC21)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
The InChIKey is ZOKOOZQPIIZDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-3-15(11-16,17-2)7-5-9-19-8-4-6-12-13(19)10-18-14(12)20/h12-13,17H,3-10H2,1-2H3,(H,18,20).
What are the key properties of 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile?
2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile has a molecular weight of 278.40 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile is sourced from PubChem (CID 106804063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).