[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride

C23H31Cl2N5O — CID 120745024

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cc(C)nc21.Cl.Cl
InChIInChI=1S/C23H29N5O.2ClH/c1-4-16(3)28-22-20(12-25-28)19(10-15(2)26-22)23(29)27-13-18(11-24)21(14-27)17-8-6-5-7-9-17;;/h5-10,12,16,18,21H,4,11,13-14,24H2,1-3H3;2*1H/t16?,18-,21+;;/m1../s1
InChIKeyBMBMKOSRVGBRJX-WWXXZEBQSA-N
MW464.44 g/mol
LogP4.37
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride (PubChem CID 120745024) has the molecular formula C23H31Cl2N5O and a molecular weight of 464.44 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
PubChem CID120745024
Molecular FormulaC23H31Cl2N5O
Molecular Weight464.44 g/mol
Exact Mass463.19
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cc(C)nc21.Cl.Cl
InChIInChI=1S/C23H29N5O.2ClH/c1-4-16(3)28-22-20(12-25-28)19(10-15(2)26-22)23(29)27-13-18(11-24)21(14-27)17-8-6-5-7-9-17;;/h5-10,12,16,18,21H,4,11,13-14,24H2,1-3H3;2*1H/t16?,18-,21+;;/m1../s1
InChIKeyBMBMKOSRVGBRJX-WWXXZEBQSA-N
XLogP4.37
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride with MolForge

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Related Compounds

1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117753
1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349273
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110921318
1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429817
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560611
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-4-propan-2-ylpyrimidin-5-yl)methanone
CID 120744528
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119415093
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120742088
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395659
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
CID 120742000
N-(2-aminophenyl)-1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119422061

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride (CID 120745024) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride is CCC(C)n1ncc2c(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cc(C)nc21.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
The InChIKey is BMBMKOSRVGBRJX-WWXXZEBQSA-N. The full InChI is InChI=1S/C23H29N5O.2ClH/c1-4-16(3)28-22-20(12-25-28)19(10-15(2)26-22)23(29)27-13-18(11-24)21(14-27)17-8-6-5-7-9-17;;/h5-10,12,16,18,21H,4,11,13-14,24H2,1-3H3;2*1H/t16?,18-,21+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride has a molecular weight of 464.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120745024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).