5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride

C21H26ClN5O2 — CID 120747319

IUPAC5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
SMILESCc1nc2c(c(C)c1CC(=O)N1C[C@@H](N)[C@H](c3ccccc3)C1)c(=O)[nH]n2C.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-12-15(13(2)23-20-19(12)21(28)24-25(20)3)9-18(27)26-10-16(17(22)11-26)14-7-5-4-6-8-14;/h4-8,16-17H,9-11,22H2,1-3H3,(H,24,28);1H/t16-,17+;/m0./s1
InChIKeyBLPPYNZYWJBSRH-MCJVGQIASA-N
MW415.93 g/mol
LogP1.80
Rot. Bonds3

About 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride

5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride (PubChem CID 120747319) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
PubChem CID120747319
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
SMILESCc1nc2c(c(C)c1CC(=O)N1C[C@@H](N)[C@H](c3ccccc3)C1)c(=O)[nH]n2C.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-12-15(13(2)23-20-19(12)21(28)24-25(20)3)9-18(27)26-10-16(17(22)11-26)14-7-5-4-6-8-14;/h4-8,16-17H,9-11,22H2,1-3H3,(H,24,28);1H/t16-,17+;/m0./s1
InChIKeyBLPPYNZYWJBSRH-MCJVGQIASA-N
XLogP1.80
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride with MolForge

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Related Compounds

4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 120749362
5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 137079245
1,4,6-trimethyl-5-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
CID 119488813
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 72889611
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 120748173
N-(4-aminocyclohexyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119475374
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 120749062
5-[3-(1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 128595881
5-[2-(3,3-dimethyl-2-thiophen-2-ylazetidin-1-yl)-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 126810955
N-(oxetan-3-yl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 155953615
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
CID 120749537
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride?
The IUPAC name of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride (CID 120747319) is 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride.
What is the SMILES notation for 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride?
The canonical SMILES for 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride is Cc1nc2c(c(C)c1CC(=O)N1C[C@@H](N)[C@H](c3ccccc3)C1)c(=O)[nH]n2C.Cl.
What is the InChIKey of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride?
The InChIKey is BLPPYNZYWJBSRH-MCJVGQIASA-N. The full InChI is InChI=1S/C21H25N5O2.ClH/c1-12-15(13(2)23-20-19(12)21(28)24-25(20)3)9-18(27)26-10-16(17(22)11-26)14-7-5-4-6-8-14;/h4-8,16-17H,9-11,22H2,1-3H3,(H,24,28);1H/t16-,17+;/m0./s1.
What are the key properties of 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride?
5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride has a molecular weight of 415.93 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride is sourced from PubChem (CID 120747319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).