tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate

C20H21N3O3 — CID 168587317

IUPACtert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCc1cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H21N3O3/c1-12-8-15(16(9-21)18(24)22-12)14-7-5-6-13-10-23(11-17(13)14)19(25)26-20(2,3)4/h5-8H,10-11H2,1-4H3,(H,22,24)
InChIKeyWWWVAQDKHFYFHR-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 168587317) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID168587317
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCc1cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H21N3O3/c1-12-8-15(16(9-21)18(24)22-12)14-7-5-6-13-10-23(11-17(13)14)19(25)26-20(2,3)4/h5-8H,10-11H2,1-4H3,(H,22,24)
InChIKeyWWWVAQDKHFYFHR-UHFFFAOYSA-N
XLogP3.47
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl N-[1-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoyl]piperidin-4-yl]carbamate
CID 168586070
6-methyl-2-oxo-4-(2-piperidin-1-ylphenyl)-1H-pyridine-3-carbonitrile
CID 168585718
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
4-[3-(bromomethyl)-2-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate (CID 168587317) is tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate is Cc1cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)c(C#N)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WWWVAQDKHFYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12-8-15(16(9-21)18(24)22-12)14-7-5-6-13-10-23(11-17(13)14)19(25)26-20(2,3)4/h5-8H,10-11H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 168587317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).