N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

C22H17N3O3 — CID 2664713

IUPACN-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1
InChIInChI=1S/C22H17N3O3/c1-14-2-5-17(6-3-14)24-20(26)16-4-7-18-19(12-16)22(28)25(21(18)27)13-15-8-10-23-11-9-15/h2-12H,13H2,1H3,(H,24,26)
InChIKeyPKIJASLODDLAFY-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.44
Rot. Bonds4

About N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide

N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (PubChem CID 2664713) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
PubChem CID2664713
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC NameN-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1
InChIInChI=1S/C22H17N3O3/c1-14-2-5-17(6-3-14)24-20(26)16-4-7-18-19(12-16)22(28)25(21(18)27)13-15-8-10-23-11-9-15/h2-12H,13H2,1H3,(H,24,26)
InChIKeyPKIJASLODDLAFY-UHFFFAOYSA-N
XLogP3.44
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2596518
N-(2-ethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8839304
2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide
CID 112800408
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
N-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2500901
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-(3-hydroxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2185532
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-hydroxybenzamide
CID 135358086
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32604284
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087
2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108751315

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide (CID 2664713) is N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
The InChIKey is PKIJASLODDLAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-14-2-5-17(6-3-14)24-20(26)16-4-7-18-19(12-16)22(28)25(21(18)27)13-15-8-10-23-11-9-15/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide?
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 2664713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).