2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one

C21H17N3O3 — CID 5308373

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O3/c25-21-17-6-2-1-5-16(17)20(23-15-4-3-9-22-11-15)24(21)12-14-7-8-18-19(10-14)27-13-26-18/h1-11,20,23H,12-13H2
InChIKeyBSTFSAXEILMXPT-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.58
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one (PubChem CID 5308373) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one
PubChem CID5308373
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17N3O3/c25-21-17-6-2-1-5-16(17)20(23-15-4-3-9-22-11-15)24(21)12-14-7-8-18-19(10-14)27-13-26-18/h1-11,20,23H,12-13H2
InChIKeyBSTFSAXEILMXPT-UHFFFAOYSA-N
XLogP3.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(2-(1-(Pyridin-2-ylmethyl)piperidin-4-yl)ethyl)spiro[cyClopropane-1,5'-[1,3]dioxolo[4,5-f]isoindol]-7'(6'H)-one
CID 72707125
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-3-yl)phenyl)imidazolidine-2,4-dione
CID 46934000
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9803328
(R)-3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid pyridin-4-ylmethyl ester
CID 9954942
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(2-methylpyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 46933694
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-2-yl)phenyl)imidazolidine-2,4-dione
CID 49865044
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865045
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
3-[(4-Methoxyphenyl)amino]-2-pyridin-3-ylisoindolin-1-one
CID 16194375
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one (CID 5308373) is 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
The InChIKey is BSTFSAXEILMXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21-17-6-2-1-5-16(17)20(23-15-4-3-9-22-11-15)24(21)12-14-7-8-18-19(10-14)27-13-26-18/h1-11,20,23H,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one has a molecular weight of 359.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one is sourced from PubChem (CID 5308373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).