tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C21H33N5O3 — CID 110268511

IUPACtert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2C2CCCN2C(=O)C2CCCCC2)C1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)24-12-13-26-17(14-24)22-23-18(26)16-10-7-11-25(16)19(27)15-8-5-4-6-9-15/h15-16H,4-14H2,1-3H3
InChIKeyIRYDEIDSAYNOPO-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 110268511) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID110268511
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2C2CCCN2C(=O)C2CCCCC2)C1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)24-12-13-26-17(14-24)22-23-18(26)16-10-7-11-25(16)19(27)15-8-5-4-6-9-15/h15-16H,4-14H2,1-3H3
InChIKeyIRYDEIDSAYNOPO-UHFFFAOYSA-N
XLogP3.27
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

1-[3-[7-(cyclohexanecarbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262099
2-cyclohexyl-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-ethanone
CID 53193622
3-cyclopentyl-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-propanone
CID 53193623
2-cyclohexyl-1-[3-[(2S,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 110197748
1-[(2S,4R)-2-[7-(cyclohexanecarbonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 132334395
tert-butyl N-[(1R,3S)-3-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexyl]carbamate
CID 169840288
({5-[1-(cyclohexylcarbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70719299
1-(cyclopentylacetyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70721055
1-(cyclohexylcarbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70746961
1-(cyclohexylcarbonyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 72878295
({5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 72897151
1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 73440492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 110268511) is tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nnc2C2CCCN2C(=O)C2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is IRYDEIDSAYNOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-21(2,3)29-20(28)24-12-13-26-17(14-24)22-23-18(26)16-10-7-11-25(16)19(27)15-8-5-4-6-9-15/h15-16H,4-14H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 110268511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).