N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C27H26N4O6 — CID 46005705

IUPACN-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NCc3ccccc3)nn(-c3ccc(OC)c(OC)c3)c2=O)c1
InChIInChI=1S/C27H26N4O6/c1-35-21-11-7-10-19(14-21)17-30-26(33)24(25(32)28-16-18-8-5-4-6-9-18)29-31(27(30)34)20-12-13-22(36-2)23(15-20)37-3/h4-15H,16-17H2,1-3H3,(H,28,32)
InChIKeyAIIACOFBACXHKI-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.40
Rot. Bonds9

About N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005705) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005705
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC NameN-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOc1cccc(Cn2c(=O)c(C(=O)NCc3ccccc3)nn(-c3ccc(OC)c(OC)c3)c2=O)c1
InChIInChI=1S/C27H26N4O6/c1-35-21-11-7-10-19(14-21)17-30-26(33)24(25(32)28-16-18-8-5-4-6-9-18)29-31(27(30)34)20-12-13-22(36-2)23(15-20)37-3/h4-15H,16-17H2,1-3H3,(H,28,32)
InChIKeyAIIACOFBACXHKI-UHFFFAOYSA-N
XLogP2.40
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005408
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213
2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005675
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836234
2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-4-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42836221
4-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835945
4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005234
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159415
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836281
N-benzyl-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 83283616

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005705) is N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1cccc(Cn2c(=O)c(C(=O)NCc3ccccc3)nn(-c3ccc(OC)c(OC)c3)c2=O)c1.
What is the InChIKey of N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is AIIACOFBACXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-35-21-11-7-10-19(14-21)17-30-26(33)24(25(32)28-16-18-8-5-4-6-9-18)29-31(27(30)34)20-12-13-22(36-2)23(15-20)37-3/h4-15H,16-17H2,1-3H3,(H,28,32).
What are the key properties of N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).