tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide

C16H25IN4O3 — CID 75495051

IUPACtert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN2C(NCc3ccco3)=NCC2C1.I
InChIInChI=1S/C16H24N4O3.HI/c1-16(2,3)23-15(21)19-6-7-20-12(11-19)9-17-14(20)18-10-13-5-4-8-22-13;/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,17,18);1H
InChIKeyHUSMLXSSDBAYOA-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide

tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide (PubChem CID 75495051) has the molecular formula C16H25IN4O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
PubChem CID75495051
Molecular FormulaC16H25IN4O3
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Nametert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN2C(NCc3ccco3)=NCC2C1.I
InChIInChI=1S/C16H24N4O3.HI/c1-16(2,3)23-15(21)19-6-7-20-12(11-19)9-17-14(20)18-10-13-5-4-8-22-13;/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,17,18);1H
InChIKeyHUSMLXSSDBAYOA-UHFFFAOYSA-N
XLogP2.28
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (8aR)-3-(cyclopropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97056177
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
tert-butyl 4-(furan-2-ylmethylamino)piperidine-1-carboxylate;hydrochloride
CID 75365791
tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
CID 110029185
furan-2-ylmethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]azanium
CID 6989299
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
CID 56785244
tert-butyl (4S)-3-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744
tert-butyl 3-[2-(furan-2-yl)-1-(propylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092658
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352
tert-butyl 3-(furan-2-ylmethylcarbamoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84576117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide (CID 75495051) is tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN2C(NCc3ccco3)=NCC2C1.I.
What is the InChIKey of tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
The InChIKey is HUSMLXSSDBAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.HI/c1-16(2,3)23-15(21)19-6-7-20-12(11-19)9-17-14(20)18-10-13-5-4-8-22-13;/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,17,18);1H.
What are the key properties of tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(furan-2-ylmethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide is sourced from PubChem (CID 75495051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).