N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide

C22H17N3O4 — CID 3239696

IUPACN-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIInChI=1S/C22H17N3O4/c26-21(24-16-6-7-18-19(9-16)29-13-28-18)17-5-1-4-15-12-25(22(27)20(15)17)11-14-3-2-8-23-10-14/h1-10H,11-13H2,(H,24,26)
InChIKeyAAUFIERBXVEOEY-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 3239696) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID3239696
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIInChI=1S/C22H17N3O4/c26-21(24-16-6-7-18-19(9-16)29-13-28-18)17-5-1-4-15-12-25(22(27)20(15)17)11-14-3-2-8-23-10-14/h1-10H,11-13H2,(H,24,26)
InChIKeyAAUFIERBXVEOEY-UHFFFAOYSA-N
XLogP3.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
CID 7061762
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 5309062
ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
CID 46253855
3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylate
CID 6966410
N-(1,3-benzodioxol-5-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 126473562
2-(2-methoxyethyl)-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 5308909
4-amino-N-(1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 81235040
7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 20855901
N-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylbenzamide
CID 82786917
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
N-(1,3-benzodioxol-5-yl)-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382307

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide (CID 3239696) is N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is AAUFIERBXVEOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-21(24-16-6-7-18-19(9-16)29-13-28-18)17-5-1-4-15-12-25(22(27)20(15)17)11-14-3-2-8-23-10-14/h1-10H,11-13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 3239696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).