methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate

C14H13N3O2 — CID 114059785

IUPACmethyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2Cc3ccccc3C2)cn1
InChIInChI=1S/C14H13N3O2/c1-19-14(18)12-6-16-13(7-15-12)17-8-10-4-2-3-5-11(10)9-17/h2-7H,8-9H2,1H3
InChIKeyNWOOWGBCHIRTKE-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.78
Rot. Bonds2

About methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate

methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate (PubChem CID 114059785) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
PubChem CID114059785
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2Cc3ccccc3C2)cn1
InChIInChI=1S/C14H13N3O2/c1-19-14(18)12-6-16-13(7-15-12)17-8-10-4-2-3-5-11(10)9-17/h2-7H,8-9H2,1H3
InChIKeyNWOOWGBCHIRTKE-UHFFFAOYSA-N
XLogP1.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
methyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylate
CID 66457745
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109284169
methyl 5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 114059817
methyl 5-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyrazine-2-carboxylate
CID 172670668
N-(5-chloro-2-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxamide
CID 109284191
methyl 5-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 155501230
methyl 5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrazine-2-carboxylate
CID 166507892
methyl 5-(3-acetamidopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059854
N-[[5-(1,3-dihydroisoindol-2-yl)pyrazin-2-yl]methyl]ethanamine
CID 107378785
5-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-N-methylpyrazine-2-carboxamide
CID 167903652
methyl 2-(5-methyl-2-pyridinyl)-1,3-dihydroisoindole-4-carboxylate
CID 160567230

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate (CID 114059785) is methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2Cc3ccccc3C2)cn1.
What is the InChIKey of methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate?
The InChIKey is NWOOWGBCHIRTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-19-14(18)12-6-16-13(7-15-12)17-8-10-4-2-3-5-11(10)9-17/h2-7H,8-9H2,1H3.
What are the key properties of methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate?
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 114059785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).