2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C23H20N4O5S — CID 53135162

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccc3c(c2)OCO3)nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn12
InChIInChI=1S/C23H20N4O5S/c28-23-26-10-3-6-21(33(29,30)25-11-9-17-4-1-2-5-18(17)14-25)22(26)24-27(23)13-16-7-8-19-20(12-16)32-15-31-19/h1-8,10,12H,9,11,13-15H2
InChIKeyNFHIFBJSTUKUHH-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.02
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53135162) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53135162
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccc3c(c2)OCO3)nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn12
InChIInChI=1S/C23H20N4O5S/c28-23-26-10-3-6-21(33(29,30)25-11-9-17-4-1-2-5-18(17)14-25)22(26)24-27(23)13-16-7-8-19-20(12-16)32-15-31-19/h1-8,10,12H,9,11,13-15H2
InChIKeyNFHIFBJSTUKUHH-UHFFFAOYSA-N
XLogP2.02
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135167
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919526
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylthiophene-2-carboxamide
CID 30805645
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919565
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-[(2,5-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53157989
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 71905375
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46807523
N-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342798

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53135162) is 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2ccc3c(c2)OCO3)nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn12.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NFHIFBJSTUKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-23-26-10-3-6-21(33(29,30)25-11-9-17-4-1-2-5-18(17)14-25)22(26)24-27(23)13-16-7-8-19-20(12-16)32-15-31-19/h1-8,10,12H,9,11,13-15H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 464.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53135162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).