7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C15H19N3O2S — CID 79096592

IUPAC7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(Cc3cc(C#CCCO)cs3)CCN12
InChIInChI=1S/C15H19N3O2S/c19-6-2-1-3-12-7-14(21-11-12)10-17-4-5-18-13(9-17)8-16-15(18)20/h7,11,13,19H,2,4-6,8-10H2,(H,16,20)
InChIKeyFCPYLTRWEWVIJN-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.69
Rot. Bonds3

About 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79096592) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79096592
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(Cc3cc(C#CCCO)cs3)CCN12
InChIInChI=1S/C15H19N3O2S/c19-6-2-1-3-12-7-14(21-11-12)10-17-4-5-18-13(9-17)8-16-15(18)20/h7,11,13,19H,2,4-6,8-10H2,(H,16,20)
InChIKeyFCPYLTRWEWVIJN-UHFFFAOYSA-N
XLogP0.69
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79096592) is 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(Cc3cc(C#CCCO)cs3)CCN12.
What is the InChIKey of 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is FCPYLTRWEWVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-6-2-1-3-12-7-14(21-11-12)10-17-4-5-18-13(9-17)8-16-15(18)20/h7,11,13,19H,2,4-6,8-10H2,(H,16,20).
What are the key properties of 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 305.40 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79096592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).