5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile

C16H25N3O2 — CID 64837010

IUPAC5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H25N3O2/c1-5-8-18-16(4,10-17)7-6-9-19-13(20)11-12(14(19)21)15(11,2)3/h11-12,18H,5-9H2,1-4H3
InChIKeyWZRGQJLFZLWVDF-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.69
Rot. Bonds7

About 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile

5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 64837010) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile
PubChem CID64837010
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H25N3O2/c1-5-8-18-16(4,10-17)7-6-9-19-13(20)11-12(14(19)21)15(11,2)3/h11-12,18H,5-9H2,1-4H3
InChIKeyWZRGQJLFZLWVDF-UHFFFAOYSA-N
XLogP1.69
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile (CID 64837010) is 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CCCN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is WZRGQJLFZLWVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-8-18-16(4,10-17)7-6-9-19-13(20)11-12(14(19)21)15(11,2)3/h11-12,18H,5-9H2,1-4H3.
What are the key properties of 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile?
5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 291.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64837010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).