4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide

C21H21N6O5+ — CID 156591017

IUPAC4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide
SMILESCOc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4ccc(C(N)=O)cc4)=NC32)cc1
InChIInChI=1S/C21H20N6O5/c1-32-16-8-6-15(7-9-16)25-10-11-26-19(30)20(31)27(24-21(25)26)12-17(28)23-14-4-2-13(3-5-14)18(22)29/h2-9,21H,10-12H2,1H3,(H2-,22,23,28,29)/p+1
InChIKeyWDVCNHAFLOQXFM-UHFFFAOYSA-O
MW437.44 g/mol
LogP0.37
Rot. Bonds6

About 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide

4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide (PubChem CID 156591017) has the molecular formula C21H21N6O5+ and a molecular weight of 437.44 g/mol. Its IUPAC name is 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide
PubChem CID156591017
Molecular FormulaC21H21N6O5+
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC Name4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide
SMILESCOc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4ccc(C(N)=O)cc4)=NC32)cc1
InChIInChI=1S/C21H20N6O5/c1-32-16-8-6-15(7-9-16)25-10-11-26-19(30)20(31)27(24-21(25)26)12-17(28)23-14-4-2-13(3-5-14)18(22)29/h2-9,21H,10-12H2,1H3,(H2-,22,23,28,29)/p+1
InChIKeyWDVCNHAFLOQXFM-UHFFFAOYSA-O
XLogP0.37
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetamide
CID 156591185
2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 167998578
4-[[2-[4-(4-methoxybenzoyl)piperidin-1-yl]acetyl]amino]benzamide
CID 16605975
4-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3290223
(2S,3R)-N-(4-carbamoylphenyl)-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 26252939
4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzamide
CID 51049093
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
N-(4-carbamoylphenyl)-3-(4-methoxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 5096654
4-[2-(4-methoxyphenoxy)propanoylamino]benzamide
CID 2952411
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3542700
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide (CID 156591017) is 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide is COc1ccc(N2CCN3C(=O)C(=O)[N+](CC(=O)Nc4ccc(C(N)=O)cc4)=NC32)cc1.
What is the InChIKey of 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide?
The InChIKey is WDVCNHAFLOQXFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N6O5/c1-32-16-8-6-15(7-9-16)25-10-11-26-19(30)20(31)27(24-21(25)26)12-17(28)23-14-4-2-13(3-5-14)18(22)29/h2-9,21H,10-12H2,1H3,(H2-,22,23,28,29)/p+1.
What are the key properties of 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide?
4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide has a molecular weight of 437.44 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[8-(4-methoxyphenyl)-3,4-dioxo-7,8a-dihydro-6H-imidazo[2,1-c][1,2,4]triazin-2-ium-2-yl]acetyl]amino]benzamide is sourced from PubChem (CID 156591017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).