6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide

C18H23N3O3 — CID 91224856

IUPAC6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)c1ccccc1NC(=O)C1C(=O)CC2CNCCN2C1=O
InChIInChI=1S/C18H23N3O3/c1-11(2)13-5-3-4-6-14(13)20-17(23)16-15(22)9-12-10-19-7-8-21(12)18(16)24/h3-6,11-12,16,19H,7-10H2,1-2H3,(H,20,23)
InChIKeyDVWIYXQTQFOLGO-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.14
Rot. Bonds3

About 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide

6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 91224856) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID91224856
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)c1ccccc1NC(=O)C1C(=O)CC2CNCCN2C1=O
InChIInChI=1S/C18H23N3O3/c1-11(2)13-5-3-4-6-14(13)20-17(23)16-15(22)9-12-10-19-7-8-21(12)18(16)24/h3-6,11-12,16,19H,7-10H2,1-2H3,(H,20,23)
InChIKeyDVWIYXQTQFOLGO-UHFFFAOYSA-N
XLogP1.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide (CID 91224856) is 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide is CC(C)c1ccccc1NC(=O)C1C(=O)CC2CNCCN2C1=O.
What is the InChIKey of 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is DVWIYXQTQFOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)13-5-3-4-6-14(13)20-17(23)16-15(22)9-12-10-19-7-8-21(12)18(16)24/h3-6,11-12,16,19H,7-10H2,1-2H3,(H,20,23).
What are the key properties of 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide?
6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxo-N-(2-propan-2-ylphenyl)-1,2,3,4,9,9a-hexahydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 91224856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).