5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile

C21H19N3O2 — CID 168518415

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2C#N)C1
InChIInChI=1S/C21H19N3O2/c1-14-5-4-10-23(13-14)19-9-8-16(11-15(19)12-22)24-20(25)17-6-2-3-7-18(17)21(24)26/h2-3,6-9,11,14H,4-5,10,13H2,1H3
InChIKeySLMULZUOUDTGHK-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.60
Rot. Bonds2

About 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile

5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile (PubChem CID 168518415) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile
PubChem CID168518415
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2C#N)C1
InChIInChI=1S/C21H19N3O2/c1-14-5-4-10-23(13-14)19-9-8-16(11-15(19)12-22)24-20(25)17-6-2-3-7-18(17)21(24)26/h2-3,6-9,11,14H,4-5,10,13H2,1H3
InChIKeySLMULZUOUDTGHK-UHFFFAOYSA-N
XLogP3.60
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile (CID 168518415) is 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile is CC1CCCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2C#N)C1.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile?
The InChIKey is SLMULZUOUDTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-5-4-10-23(13-14)19-9-8-16(11-15(19)12-22)24-20(25)17-6-2-3-7-18(17)21(24)26/h2-3,6-9,11,14H,4-5,10,13H2,1H3.
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile?
5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 168518415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).