[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride

C12H19ClN4O — CID 155836066

IUPAC[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2C[C@H]3CCCN[C@H]3C2)n[nH]1.Cl
InChIInChI=1S/C12H18N4O.ClH/c1-8-5-10(15-14-8)12(17)16-6-9-3-2-4-13-11(9)7-16;/h5,9,11,13H,2-4,6-7H2,1H3,(H,14,15);1H/t9-,11+;/m1./s1
InChIKeyRMNJYEIUSZHLGO-XQKZEKTMSA-N
MW270.76 g/mol
LogP0.96
Rot. Bonds1

About [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride

[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 155836066) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID155836066
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2C[C@H]3CCCN[C@H]3C2)n[nH]1.Cl
InChIInChI=1S/C12H18N4O.ClH/c1-8-5-10(15-14-8)12(17)16-6-9-3-2-4-13-11(9)7-16;/h5,9,11,13H,2-4,6-7H2,1H3,(H,14,15);1H/t9-,11+;/m1./s1
InChIKeyRMNJYEIUSZHLGO-XQKZEKTMSA-N
XLogP0.96
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1,2,4-oxadiazol-3-yl)methanone
CID 102679809
(3-aminopiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119378378
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672306
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 97377160
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 102680126
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone
CID 102679903
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-1H-pyrimidine-2,4-dione
CID 102680188
2-[1-(5-methyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681018

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 155836066) is [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride is Cc1cc(C(=O)N2C[C@H]3CCCN[C@H]3C2)n[nH]1.Cl.
What is the InChIKey of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is RMNJYEIUSZHLGO-XQKZEKTMSA-N. The full InChI is InChI=1S/C12H18N4O.ClH/c1-8-5-10(15-14-8)12(17)16-6-9-3-2-4-13-11(9)7-16;/h5,9,11,13H,2-4,6-7H2,1H3,(H,14,15);1H/t9-,11+;/m1./s1.
What are the key properties of [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride?
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 155836066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).