3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

C21H19N3O3 — CID 4791992

IUPAC3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)C(C#N)c3ccccn3)cc2C1=O
InChIInChI=1S/C21H19N3O3/c1-13(2)8-10-24-20(26)15-7-6-14(11-16(15)21(24)27)19(25)17(12-22)18-5-3-4-9-23-18/h3-7,9,11,13,17H,8,10H2,1-2H3
InChIKeyXRGIOSXNAHRDMB-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.21
Rot. Bonds6

About 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 4791992) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID4791992
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)C(C#N)c3ccccn3)cc2C1=O
InChIInChI=1S/C21H19N3O3/c1-13(2)8-10-24-20(26)15-7-6-14(11-16(15)21(24)27)19(25)17(12-22)18-5-3-4-9-23-18/h3-7,9,11,13,17H,8,10H2,1-2H3
InChIKeyXRGIOSXNAHRDMB-UHFFFAOYSA-N
XLogP3.21
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
(2R)-3-(4-methoxy-3-phenylphenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94409297
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
2-(1H-benzimidazol-2-yl)-3-(2-butyl-1,3-dioxoisoindol-5-yl)-3-oxopropanenitrile
CID 4009718
(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 40647072
(2S)-3-oxo-3-(3-phenoxyphenyl)-2-pyridin-2-ylpropanenitrile
CID 40647060
1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
CID 167989528
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
CID 71988334
N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 21008764
3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 84593922
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 4791992) is 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is CC(C)CCN1C(=O)c2ccc(C(=O)C(C#N)c3ccccn3)cc2C1=O.
What is the InChIKey of 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is XRGIOSXNAHRDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(2)8-10-24-20(26)15-7-6-14(11-16(15)21(24)27)19(25)17(12-22)18-5-3-4-9-23-18/h3-7,9,11,13,17H,8,10H2,1-2H3.
What are the key properties of 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 361.40 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutyl)-1,3-dioxoisoindol-5-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 4791992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).