2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C24H21N5O6 — CID 53128352

IUPAC2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)n3c2)cc1
InChIInChI=1S/C24H21N5O6/c1-33-18-6-4-17(5-7-18)26-23(31)16-3-9-21-27-29(24(32)28(21)12-16)13-22(30)25-11-15-2-8-19-20(10-15)35-14-34-19/h2-10,12H,11,13-14H2,1H3,(H,25,30)(H,26,31)
InChIKeyYCNTUODUKMWUHD-UHFFFAOYSA-N
MW475.46 g/mol
LogP1.80
Rot. Bonds7

About 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 53128352) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID53128352
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)n3c2)cc1
InChIInChI=1S/C24H21N5O6/c1-33-18-6-4-17(5-7-18)26-23(31)16-3-9-21-27-29(24(32)28(21)12-16)13-22(30)25-11-15-2-8-19-20(10-15)35-14-34-19/h2-10,12H,11,13-14H2,1H3,(H,25,30)(H,26,31)
InChIKeyYCNTUODUKMWUHD-UHFFFAOYSA-N
XLogP1.80
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-3-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128356
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128363
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 56763926
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134019436
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248071
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 126843646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 53128352) is 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(NC(=O)c2ccc3nn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)n3c2)cc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is YCNTUODUKMWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-33-18-6-4-17(5-7-18)26-23(31)16-3-9-21-27-29(24(32)28(21)12-16)13-22(30)25-11-15-2-8-19-20(10-15)35-14-34-19/h2-10,12H,11,13-14H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 475.46 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 53128352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).