3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one

C21H21N7O2 — CID 97266494

IUPAC3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one
SMILESC[C@H](C(=O)N1CCC(c2nnc3ccccn23)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C21H21N7O2/c1-14(28-21(30)16-6-2-3-7-17(16)22-25-28)20(29)26-12-9-15(10-13-26)19-24-23-18-8-4-5-11-27(18)19/h2-8,11,14-15H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKeyBLZOJNUCNUQXJO-CQSZACIVSA-N
MW403.45 g/mol
LogP1.80
Rot. Bonds3

About 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one

3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 97266494) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one
PubChem CID97266494
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one
SMILESC[C@H](C(=O)N1CCC(c2nnc3ccccn23)CC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C21H21N7O2/c1-14(28-21(30)16-6-2-3-7-17(16)22-25-28)20(29)26-12-9-15(10-13-26)19-24-23-18-8-4-5-11-27(18)19/h2-8,11,14-15H,9-10,12-13H2,1H3/t14-/m1/s1
InChIKeyBLZOJNUCNUQXJO-CQSZACIVSA-N
XLogP1.80
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
CID 7618889
3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767
2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 131927097
2-(1-hydroxycyclohexyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 111331645
3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4909386
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
(1-ethylindol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51255839
(4R,5S)-1-methyl-5-phenyl-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 97265977
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
1-[2-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 72935222
2-(2-chlorophenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 31742653

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one (CID 97266494) is 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one is C[C@H](C(=O)N1CCC(c2nnc3ccccn23)CC1)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is BLZOJNUCNUQXJO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-14(28-21(30)16-6-2-3-7-17(16)22-25-28)20(29)26-12-9-15(10-13-26)19-24-23-18-8-4-5-11-27(18)19/h2-8,11,14-15H,9-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one?
3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 403.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 97266494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).