(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

C22H29Cl2N5O — CID 119396590

IUPAC(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)C1.Cl.Cl
InChIInChI=1S/C22H27N5O.2ClH/c1-15-20-18(22(28)27-11-7-8-16(14-27)13-23-2)12-19(17-9-5-4-6-10-17)24-21(20)26(3)25-15;;/h4-6,9-10,12,16,23H,7-8,11,13-14H2,1-3H3;2*1H
InChIKeyVPGLEWMHPUHAIY-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.86
Rot. Bonds4

About (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119396590) has the molecular formula C22H29Cl2N5O and a molecular weight of 450.41 g/mol. Its IUPAC name is (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119396590
Molecular FormulaC22H29Cl2N5O
Molecular Weight450.41 g/mol
Exact Mass449.17
IUPAC Name(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)C1.Cl.Cl
InChIInChI=1S/C22H27N5O.2ClH/c1-15-20-18(22(28)27-11-7-8-16(14-27)13-23-2)12-19(17-9-5-4-6-10-17)24-21(20)26(3)25-15;;/h4-6,9-10,12,16,23H,7-8,11,13-14H2,1-3H3;2*1H
InChIKeyVPGLEWMHPUHAIY-UHFFFAOYSA-N
XLogP3.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396591
[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51854350
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55956354
1-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349357
[6-(4-methoxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51854053
azepan-1-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44823238
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 119542238
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1,3-dimethyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821447
[2-(4-methoxyphenyl)quinolin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396458
[3-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone;hydrochloride
CID 119399001
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398868
[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55522948

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119396590) is (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CNCC1CCCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)C1.Cl.Cl.
What is the InChIKey of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is VPGLEWMHPUHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.2ClH/c1-15-20-18(22(28)27-11-7-8-16(14-27)13-23-2)12-19(17-9-5-4-6-10-17)24-21(20)26(3)25-15;;/h4-6,9-10,12,16,23H,7-8,11,13-14H2,1-3H3;2*1H.
What are the key properties of (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 450.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119396590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).