4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one

C17H28N4O — CID 176926992

IUPAC4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one
SMILESC=C(/N=C(/C1=C(C)N2CCNCC2C(=O)N1)C(C)C)C(C)C
InChIInChI=1S/C17H28N4O/c1-10(2)12(5)19-15(11(3)4)16-13(6)21-8-7-18-9-14(21)17(22)20-16/h10-11,14,18H,5,7-9H2,1-4,6H3,(H,20,22)/b19-15+
InChIKeyXYYLJQCDPYIKIF-XDJHFCHBSA-N
MW304.44 g/mol
LogP1.89
Rot. Bonds4

About 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one

4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one (PubChem CID 176926992) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one
PubChem CID176926992
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one
SMILESC=C(/N=C(/C1=C(C)N2CCNCC2C(=O)N1)C(C)C)C(C)C
InChIInChI=1S/C17H28N4O/c1-10(2)12(5)19-15(11(3)4)16-13(6)21-8-7-18-9-14(21)17(22)20-16/h10-11,14,18H,5,7-9H2,1-4,6H3,(H,20,22)/b19-15+
InChIKeyXYYLJQCDPYIKIF-XDJHFCHBSA-N
XLogP1.89
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide
CID 91781241

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
The IUPAC name of 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one (CID 176926992) is 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one is C=C(/N=C(/C1=C(C)N2CCNCC2C(=O)N1)C(C)C)C(C)C.
What is the InChIKey of 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
The InChIKey is XYYLJQCDPYIKIF-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H28N4O/c1-10(2)12(5)19-15(11(3)4)16-13(6)21-8-7-18-9-14(21)17(22)20-16/h10-11,14,18H,5,7-9H2,1-4,6H3,(H,20,22)/b19-15+.
What are the key properties of 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one?
4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one has a molecular weight of 304.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[N-(3-methylbut-1-en-2-yl)-C-propan-2-ylcarbonimidoyl]-2,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-1-one is sourced from PubChem (CID 176926992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).