4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide

C20H27N3O3 — CID 71162346

IUPAC4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide
SMILESCC(C)(C)NC(=O)C12CCCCC1NC(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C20H27N3O3/c1-19(2,3)22-18(26)20-12-8-7-11-15(20)21-16(24)17(25)23(20)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,21,24)(H,22,26)
InChIKeyARDKOFFKOXTWEK-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.74
Rot. Bonds3

About 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide

4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide (PubChem CID 71162346) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide
PubChem CID71162346
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide
SMILESCC(C)(C)NC(=O)C12CCCCC1NC(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C20H27N3O3/c1-19(2,3)22-18(26)20-12-8-7-11-15(20)21-16(24)17(25)23(20)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,21,24)(H,22,26)
InChIKeyARDKOFFKOXTWEK-UHFFFAOYSA-N
XLogP1.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide?
The IUPAC name of 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide (CID 71162346) is 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide.
What is the SMILES notation for 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide?
The canonical SMILES for 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide is CC(C)(C)NC(=O)C12CCCCC1NC(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide?
The InChIKey is ARDKOFFKOXTWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-19(2,3)22-18(26)20-12-8-7-11-15(20)21-16(24)17(25)23(20)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,21,24)(H,22,26).
What are the key properties of 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide?
4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide is sourced from PubChem (CID 71162346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).