(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C14H17N5O5 — CID 95120098

IUPAC(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)Cn3[nH]c(=O)ccc3=O)C[C@H]2C1=O
InChIInChI=1S/C14H17N5O5/c1-16-7-13(23)18-5-4-17(6-9(18)14(16)24)12(22)8-19-11(21)3-2-10(20)15-19/h2-3,9H,4-8H2,1H3,(H,15,20)/t9-/m0/s1
InChIKeyHALNIUWWIKCLGT-VIFPVBQESA-N
MW335.32 g/mol
LogP-2.95
Rot. Bonds2

About (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95120098) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95120098
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)Cn3[nH]c(=O)ccc3=O)C[C@H]2C1=O
InChIInChI=1S/C14H17N5O5/c1-16-7-13(23)18-5-4-17(6-9(18)14(16)24)12(22)8-19-11(21)3-2-10(20)15-19/h2-3,9H,4-8H2,1H3,(H,15,20)/t9-/m0/s1
InChIKeyHALNIUWWIKCLGT-VIFPVBQESA-N
XLogP-2.95
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 125166210
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 66262147
2-(2-oxo-2-piperidin-1-ylethyl)-1H-pyridazine-3,6-dione
CID 60634761
(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909
(9aS)-2-[2-(1-adamantyl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95121440
(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95207457
2-(cyclohexanecarbonyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 73134658
(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95125336
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116680968
8-methyl-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 118773848
2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 54878794
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612964

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 95120098) is (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1CC(=O)N2CCN(C(=O)Cn3[nH]c(=O)ccc3=O)C[C@H]2C1=O.
What is the InChIKey of (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HALNIUWWIKCLGT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N5O5/c1-16-7-13(23)18-5-4-17(6-9(18)14(16)24)12(22)8-19-11(21)3-2-10(20)15-19/h2-3,9H,4-8H2,1H3,(H,15,20)/t9-/m0/s1.
What are the key properties of (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 335.32 g/mol, XLogP of -2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95120098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).