2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide

C24H23N3O4 — CID 3236139

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c(OC)c1
InChIInChI=1S/C24H23N3O4/c1-30-18-10-9-17(21(12-18)31-2)15-27-22(19-7-3-4-8-20(19)24(27)29)23(28)26-14-16-6-5-11-25-13-16/h3-13,22H,14-15H2,1-2H3,(H,26,28)
InChIKeyMCBONUYFUOQMFG-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.11
Rot. Bonds7

About 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide

2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide (PubChem CID 3236139) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
PubChem CID3236139
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c(OC)c1
InChIInChI=1S/C24H23N3O4/c1-30-18-10-9-17(21(12-18)31-2)15-27-22(19-7-3-4-8-20(19)24(27)29)23(28)26-14-16-6-5-11-25-13-16/h3-13,22H,14-15H2,1-2H3,(H,26,28)
InChIKeyMCBONUYFUOQMFG-UHFFFAOYSA-N
XLogP3.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide (CID 3236139) is 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide is COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCc2cccnc2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
The InChIKey is MCBONUYFUOQMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-30-18-10-9-17(21(12-18)31-2)15-27-22(19-7-3-4-8-20(19)24(27)29)23(28)26-14-16-6-5-11-25-13-16/h3-13,22H,14-15H2,1-2H3,(H,26,28).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide?
2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 3236139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).