3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one

C22H24N6O2 — CID 7489706

IUPAC3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one
SMILESCC(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4NC(=O)C3(C)C)n2)cc1
InChIInChI=1S/C22H24N6O2/c1-14(2)15-9-11-16(12-10-15)20-24-26-27(25-20)13-19(29)28-18-8-6-5-7-17(18)23-21(30)22(28,3)4/h5-12,14H,13H2,1-4H3,(H,23,30)
InChIKeyQLAMLYLEYFAUTR-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.23
Rot. Bonds4

About 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one (PubChem CID 7489706) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one
PubChem CID7489706
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one
SMILESCC(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4NC(=O)C3(C)C)n2)cc1
InChIInChI=1S/C22H24N6O2/c1-14(2)15-9-11-16(12-10-15)20-24-26-27(25-20)13-19(29)28-18-8-6-5-7-17(18)23-21(30)22(28,3)4/h5-12,14H,13H2,1-4H3,(H,23,30)
InChIKeyQLAMLYLEYFAUTR-UHFFFAOYSA-N
XLogP3.23
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55460093
3,3-dimethyl-4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-quinoxalin-2-one
CID 9392167
1-(4-methylpiperidin-1-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 860141
N-[(1R)-1-phenylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589016
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
CID 38869239
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
(3aR,7aS)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952230
2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-1-thiophen-2-ylethanone
CID 7490125
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 7489431
N-(propan-2-ylcarbamoyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8025143
N-(2-methylbutan-2-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8643218

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one (CID 7489706) is 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one is CC(C)c1ccc(-c2nnn(CC(=O)N3c4ccccc4NC(=O)C3(C)C)n2)cc1.
What is the InChIKey of 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is QLAMLYLEYFAUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14(2)15-9-11-16(12-10-15)20-24-26-27(25-20)13-19(29)28-18-8-6-5-7-17(18)23-21(30)22(28,3)4/h5-12,14H,13H2,1-4H3,(H,23,30).
What are the key properties of 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 404.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 7489706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).