7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C21H41N3O — CID 131992233

IUPAC7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCCCCCC(C)(C)N1CCN2C(=O)N(C(C)(C)CCCC)CC2C1
InChIInChI=1S/C21H41N3O/c1-7-9-11-13-20(3,4)22-14-15-23-18(16-22)17-24(19(23)25)21(5,6)12-10-8-2/h18H,7-17H2,1-6H3
InChIKeyXZAIAMPMEPDCSG-UHFFFAOYSA-N
MW351.58 g/mol
LogP4.74
Rot. Bonds9

About 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 131992233) has the molecular formula C21H41N3O and a molecular weight of 351.58 g/mol. Its IUPAC name is 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID131992233
Molecular FormulaC21H41N3O
Molecular Weight351.58 g/mol
Exact Mass351.32
IUPAC Name7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCCCCCC(C)(C)N1CCN2C(=O)N(C(C)(C)CCCC)CC2C1
InChIInChI=1S/C21H41N3O/c1-7-9-11-13-20(3,4)22-14-15-23-18(16-22)17-24(19(23)25)21(5,6)12-10-8-2/h18H,7-17H2,1-6H3
InChIKeyXZAIAMPMEPDCSG-UHFFFAOYSA-N
XLogP4.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 131992233) is 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is CCCCCC(C)(C)N1CCN2C(=O)N(C(C)(C)CCCC)CC2C1.
What is the InChIKey of 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is XZAIAMPMEPDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O/c1-7-9-11-13-20(3,4)22-14-15-23-18(16-22)17-24(19(23)25)21(5,6)12-10-8-2/h18H,7-17H2,1-6H3.
What are the key properties of 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 351.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylheptan-2-yl)-2-(2-methylhexan-2-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 131992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).