2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide

C29H23N3O3 — CID 112800408

IUPAC2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3C2=O)c1
InChIInChI=1S/C29H23N3O3/c1-18-3-4-19(2)26(15-18)32-28(34)24-10-7-22(17-25(24)29(32)35)27(33)31-23-8-5-20(6-9-23)16-21-11-13-30-14-12-21/h3-15,17H,16H2,1-2H3,(H,31,33)
InChIKeyGVWOIUUTOZVABO-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.34
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide

2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide (PubChem CID 112800408) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide
PubChem CID112800408
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3C2=O)c1
InChIInChI=1S/C29H23N3O3/c1-18-3-4-19(2)26(15-18)32-28(34)24-10-7-22(17-25(24)29(32)35)27(33)31-23-8-5-20(6-9-23)16-21-11-13-30-14-12-21/h3-15,17H,16H2,1-2H3,(H,31,33)
InChIKeyGVWOIUUTOZVABO-UHFFFAOYSA-N
XLogP5.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.34
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

2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
N-(4-carbamoyl-3-methylphenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 56518238
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2664713
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40706621
2-(2,5-dimethylphenyl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26175525
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
CID 119433889
N-(2,5-dimethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2596518
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-(2,5-difluorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26360335
N-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26720485

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide (CID 112800408) is 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide?
The InChIKey is GVWOIUUTOZVABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-18-3-4-19(2)26(15-18)32-28(34)24-10-7-22(17-25(24)29(32)35)27(33)31-23-8-5-20(6-9-23)16-21-11-13-30-14-12-21/h3-15,17H,16H2,1-2H3,(H,31,33).
What are the key properties of 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 112800408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).