[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone

C15H18N4O — CID 167808185

IUPAC[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
SMILESO=C(c1[nH]nc2ncccc12)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H18N4O/c20-15(13-12-6-3-7-16-14(12)18-17-13)19-8-10-4-1-2-5-11(10)9-19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,16,17,18)/t10-,11+
InChIKeyFHRDQMOHXKUBIB-PHIMTYICSA-N
MW270.34 g/mol
LogP2.22
Rot. Bonds1

About [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone

[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone (PubChem CID 167808185) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
PubChem CID167808185
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
SMILESO=C(c1[nH]nc2ncccc12)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C15H18N4O/c20-15(13-12-6-3-7-16-14(12)18-17-13)19-8-10-4-1-2-5-11(10)9-19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,16,17,18)/t10-,11+
InChIKeyFHRDQMOHXKUBIB-PHIMTYICSA-N
XLogP2.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone with MolForge

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Related Compounds

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1-(2H-pyrazolo[3,4-b]pyridin-3-yl)propan-1-one
CID 134369259
2-hydroxy-1-[(3R)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 125008304
(3R,6S)-1-acetyl-6-amino-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)azepane-3-carboxamide
CID 165417779
2-(methylamino)-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanone
CID 84662548
N-[(2R)-1-(4-methylcyclohexyl)propan-2-yl]-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 129127699
1-[(3R)-4-methyl-3-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)azetidine-1-carbonyl]piperazin-1-yl]ethanone
CID 124973264
1-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 16738972
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone
CID 107524658
[2-(phenoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 66613450
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
CID 95584354

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone?
The IUPAC name of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone (CID 167808185) is [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone?
The canonical SMILES for [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone is O=C(c1[nH]nc2ncccc12)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone?
The InChIKey is FHRDQMOHXKUBIB-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18N4O/c20-15(13-12-6-3-7-16-14(12)18-17-13)19-8-10-4-1-2-5-11(10)9-19/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,16,17,18)/t10-,11+.
What are the key properties of [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone?
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone has a molecular weight of 270.34 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone is sourced from PubChem (CID 167808185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).