[(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone

C13H18N4O2 — CID 166272647

IUPAC[(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone
SMILESC[C@]1(C(=O)N2CCCc3n[nH]nc32)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H18N4O2/c1-13(7-8-4-5-10(13)19-8)12(18)17-6-2-3-9-11(17)15-16-14-9/h8,10H,2-7H2,1H3,(H,14,15,16)/t8-,10+,13+/m1/s1
InChIKeyGTSNUKBQPBWVGR-DVYJOKAKSA-N
MW262.31 g/mol
LogP1.04
Rot. Bonds1

About [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone

[(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone (PubChem CID 166272647) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone
PubChem CID166272647
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name[(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone
SMILESC[C@]1(C(=O)N2CCCc3n[nH]nc32)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H18N4O2/c1-13(7-8-4-5-10(13)19-8)12(18)17-6-2-3-9-11(17)15-16-14-9/h8,10H,2-7H2,1H3,(H,14,15,16)/t8-,10+,13+/m1/s1
InChIKeyGTSNUKBQPBWVGR-DVYJOKAKSA-N
XLogP1.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone with MolForge

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Related Compounds

1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
CID 131067374
2-chloro-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
CID 130671600
2-(2-cyclopropyl-1,3-thiazol-4-yl)-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
CID 154866394
(1-pyrazin-2-ylpiperidin-4-yl)-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone
CID 154795027
1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 154745016
2-indazol-1-yl-1-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)ethanone
CID 154861032
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 136535630
2-fluoro-2-methyl-1-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167851854
N-(cyclobutylmethyl)-3-methyl-2,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxamide
CID 166262707
2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 116790869
(1R,2R,4R)-2-chloro-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124630487
(3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-4-yl)methanone
CID 167834282

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone?
The IUPAC name of [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone (CID 166272647) is [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone?
The canonical SMILES for [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone is C[C@]1(C(=O)N2CCCc3n[nH]nc32)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone?
The InChIKey is GTSNUKBQPBWVGR-DVYJOKAKSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(7-8-4-5-10(13)19-8)12(18)17-6-2-3-9-11(17)15-16-14-9/h8,10H,2-7H2,1H3,(H,14,15,16)/t8-,10+,13+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone?
[(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]-(2,5,6,7-tetrahydrotriazolo[4,5-b]pyridin-4-yl)methanone is sourced from PubChem (CID 166272647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).