tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C19H22N4O2 — CID 68888036

IUPACtert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccncc1-c1cc(C#N)c2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H22N4O2/c1-13-5-6-21-11-15(13)16-9-14(10-20)17-12-22(7-8-23(16)17)18(24)25-19(2,3)4/h5-6,9,11H,7-8,12H2,1-4H3
InChIKeyMLHKZQLLPMLPNA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 68888036) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID68888036
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccncc1-c1cc(C#N)c2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H22N4O2/c1-13-5-6-21-11-15(13)16-9-14(10-20)17-12-22(7-8-23(16)17)18(24)25-19(2,3)4/h5-6,9,11H,7-8,12H2,1-4H3
InChIKeyMLHKZQLLPMLPNA-UHFFFAOYSA-N
XLogP3.48
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 8-carbamoyl-7-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 68887894
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 118946246
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
(8-cyano-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl) hydrogen carbonate
CID 142776099
tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 150605771
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 68888036) is tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is Cc1ccncc1-c1cc(C#N)c2n1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is MLHKZQLLPMLPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-13-5-6-21-11-15(13)16-9-14(10-20)17-12-22(7-8-23(16)17)18(24)25-19(2,3)4/h5-6,9,11H,7-8,12H2,1-4H3.
What are the key properties of tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-cyano-6-(4-methyl-3-pyridinyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 68888036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).