3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H27N3O4 — CID 167028092

IUPAC3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC/C(=C/CN1CN(C)n2ccc(=O)c(O)c2C1=O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C26H27N3O4/c1-19(17-33-23-11-7-6-10-21(23)16-20-8-4-3-5-9-20)12-14-28-18-27(2)29-15-13-22(30)25(31)24(29)26(28)32/h3-13,15,31H,14,16-18H2,1-2H3/b19-12-
InChIKeyCJZOIAZWDAOLLO-UNOMPAQXSA-N
MW445.52 g/mol
LogP3.15
Rot. Bonds7

About 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 167028092) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID167028092
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC/C(=C/CN1CN(C)n2ccc(=O)c(O)c2C1=O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C26H27N3O4/c1-19(17-33-23-11-7-6-10-21(23)16-20-8-4-3-5-9-20)12-14-28-18-27(2)29-15-13-22(30)25(31)24(29)26(28)32/h3-13,15,31H,14,16-18H2,1-2H3/b19-12-
InChIKeyCJZOIAZWDAOLLO-UNOMPAQXSA-N
XLogP3.15
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Related Compounds

1-benzyl-3-[(E)-4-(2-chloro-3-fluorophenoxy)but-2-enyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 147573781
1-(4-acetylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 78767258
3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167028123
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
N'-[2-(2-benzylphenoxy)acetyl]pentanehydrazide
CID 27225929
3-ethyl-1-[(R)-(4-fluoro-2-prop-2-enoxyphenyl)-pyridin-2-ylmethyl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167283196
N'-[2-(2-benzylphenoxy)acetyl]-4-methylpentanehydrazide
CID 34756829
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 55317905
2-(2-benzylphenoxy)-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56570370
1-(4-benzoylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 7936761

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 167028092) is 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C/C(=C/CN1CN(C)n2ccc(=O)c(O)c2C1=O)COc1ccccc1Cc1ccccc1.
What is the InChIKey of 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is CJZOIAZWDAOLLO-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-19(17-33-23-11-7-6-10-21(23)16-20-8-4-3-5-9-20)12-14-28-18-27(2)29-15-13-22(30)25(31)24(29)26(28)32/h3-13,15,31H,14,16-18H2,1-2H3/b19-12-.
What are the key properties of 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 445.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-(2-benzylphenoxy)-3-methylbut-2-enyl]-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 167028092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).