2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C19H23N5O5 — CID 40842952

IUPAC2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(N2CCn3c2nn(CC(=O)NC[C@@H]2CCCO2)c(=O)c3=O)cc1
InChIInChI=1S/C19H23N5O5/c1-28-14-6-4-13(5-7-14)22-8-9-23-17(26)18(27)24(21-19(22)23)12-16(25)20-11-15-3-2-10-29-15/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)/t15-/m0/s1
InChIKeyRGFFQGSDBZRWBP-HNNXBMFYSA-N
MW401.42 g/mol
LogP-0.14
Rot. Bonds6

About 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 40842952) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID40842952
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(N2CCn3c2nn(CC(=O)NC[C@@H]2CCCO2)c(=O)c3=O)cc1
InChIInChI=1S/C19H23N5O5/c1-28-14-6-4-13(5-7-14)22-8-9-23-17(26)18(27)24(21-19(22)23)12-16(25)20-11-15-3-2-10-29-15/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)/t15-/m0/s1
InChIKeyRGFFQGSDBZRWBP-HNNXBMFYSA-N
XLogP-0.14
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40884901
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548384
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-methylacetamide
CID 16898063
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51973992
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
4-ethyl-2-(4-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42836032
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3224469
1-(4-methoxyphenyl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 97465078
1-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91945572
2-benzyl-8-(4-methoxyphenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
CID 16898262
6-methoxy-1-(4-methoxyphenyl)-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridazine-3-carboxamide
CID 95099143
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 40842952) is 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COc1ccc(N2CCn3c2nn(CC(=O)NC[C@@H]2CCCO2)c(=O)c3=O)cc1.
What is the InChIKey of 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is RGFFQGSDBZRWBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-28-14-6-4-13(5-7-14)22-8-9-23-17(26)18(27)24(21-19(22)23)12-16(25)20-11-15-3-2-10-29-15/h4-7,15H,2-3,8-12H2,1H3,(H,20,25)/t15-/m0/s1.
What are the key properties of 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 401.42 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40842952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).