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

C22H17N3O4 — CID 1254267

IUPACN-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C22H17N3O4/c1-29-17-7-5-16(6-8-17)24-20(26)15-4-9-18-19(11-15)22(28)25(21(18)27)13-14-3-2-10-23-12-14/h2-12H,13H2,1H3,(H,24,26)
InChIKeyZPTDKEFOMAXSAM-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.14
Rot. Bonds5

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

N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide (PubChem CID 1254267) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
PubChem CID1254267
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C22H17N3O4/c1-29-17-7-5-16(6-8-17)24-20(26)15-4-9-18-19(11-15)22(28)25(21(18)27)13-14-3-2-10-23-12-14/h2-12H,13H2,1H3,(H,24,26)
InChIKeyZPTDKEFOMAXSAM-UHFFFAOYSA-N
XLogP3.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide (CID 1254267) is N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
The InChIKey is ZPTDKEFOMAXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-29-17-7-5-16(6-8-17)24-20(26)15-4-9-18-19(11-15)22(28)25(21(18)27)13-14-3-2-10-23-12-14/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 1254267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).