1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one

C17H31N3O2 — CID 124877658

IUPAC1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CC(C)(C)C)CCN2C(C)(C)C1
InChIInChI=1S/C17H31N3O2/c1-13(21)19-11-14-10-18(15(22)9-16(2,3)4)7-8-20(14)17(5,6)12-19/h14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyUJOWOBCBLOYBEC-AWEZNQCLSA-N
MW309.45 g/mol
LogP1.58
Rot. Bonds1

About 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one

1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one (PubChem CID 124877658) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one
PubChem CID124877658
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)CC(C)(C)C)CCN2C(C)(C)C1
InChIInChI=1S/C17H31N3O2/c1-13(21)19-11-14-10-18(15(22)9-16(2,3)4)7-8-20(14)17(5,6)12-19/h14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyUJOWOBCBLOYBEC-AWEZNQCLSA-N
XLogP1.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one (CID 124877658) is 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one is CC(=O)N1C[C@@H]2CN(C(=O)CC(C)(C)C)CCN2C(C)(C)C1.
What is the InChIKey of 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one?
The InChIKey is UJOWOBCBLOYBEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-13(21)19-11-14-10-18(15(22)9-16(2,3)4)7-8-20(14)17(5,6)12-19/h14H,7-12H2,1-6H3/t14-/m0/s1.
What are the key properties of 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one?
1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one has a molecular weight of 309.45 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 124877658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).