tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide

C18H35IN4O3 — CID 110029185

IUPACtert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
SMILESCC(C)OCCCCNC1=NCC2CN(C(=O)OC(C)(C)C)CCN12.I
InChIInChI=1S/C18H34N4O3.HI/c1-14(2)24-11-7-6-8-19-16-20-12-15-13-21(9-10-22(15)16)17(23)25-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H,19,20);1H
InChIKeyFWXGYQIFRKXWBD-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.69
Rot. Bonds6

About tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide

tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide (PubChem CID 110029185) has the molecular formula C18H35IN4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
PubChem CID110029185
Molecular FormulaC18H35IN4O3
Molecular Weight482.41 g/mol
Exact Mass482.18
IUPAC Nametert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide
SMILESCC(C)OCCCCNC1=NCC2CN(C(=O)OC(C)(C)C)CCN12.I
InChIInChI=1S/C18H34N4O3.HI/c1-14(2)24-11-7-6-8-19-16-20-12-15-13-21(9-10-22(15)16)17(23)25-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H,19,20);1H
InChIKeyFWXGYQIFRKXWBD-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 103398284
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CID 154953778
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tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide (CID 110029185) is tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide is CC(C)OCCCCNC1=NCC2CN(C(=O)OC(C)(C)C)CCN12.I.
What is the InChIKey of tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
The InChIKey is FWXGYQIFRKXWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.HI/c1-14(2)24-11-7-6-8-19-16-20-12-15-13-21(9-10-22(15)16)17(23)25-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H,19,20);1H.
What are the key properties of tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide?
tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-propan-2-yloxybutylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate;hydroiodide is sourced from PubChem (CID 110029185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).