5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride

C20H33Cl2N5O2 — CID 119647724

IUPAC5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)CCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CC1.Cl.Cl
InChIInChI=1S/C20H31N5O2.2ClH/c1-5-21-12-15-8-10-25(11-9-15)17(26)7-6-16-13(2)18-19(22-14(16)3)24(4)23-20(18)27;;/h15,21H,5-12H2,1-4H3,(H,23,27);2*1H
InChIKeyFNGWICVSZDLIJI-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.50
Rot. Bonds6

About 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride

5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride (PubChem CID 119647724) has the molecular formula C20H33Cl2N5O2 and a molecular weight of 446.42 g/mol. Its IUPAC name is 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride.

Molecular Properties

Compound Name5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
PubChem CID119647724
Molecular FormulaC20H33Cl2N5O2
Molecular Weight446.42 g/mol
Exact Mass445.20
IUPAC Name5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)CCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CC1.Cl.Cl
InChIInChI=1S/C20H31N5O2.2ClH/c1-5-21-12-15-8-10-25(11-9-15)17(26)7-6-16-13(2)18-19(22-14(16)3)24(4)23-20(18)27;;/h15,21H,5-12H2,1-4H3,(H,23,27);2*1H
InChIKeyFNGWICVSZDLIJI-UHFFFAOYSA-N
XLogP2.50
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one
CID 126784230
N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119440528
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
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
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119458898
5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 154806992
1,4,6-trimethyl-5-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
CID 119488813
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119611977
N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
N-[3-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 119438546
1-[4-(aminomethyl)piperidin-1-yl]-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 119423405

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride?
The IUPAC name of 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride (CID 119647724) is 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride.
What is the SMILES notation for 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride?
The canonical SMILES for 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride is CCNCC1CCN(C(=O)CCc2c(C)nc3c(c2C)c(=O)[nH]n3C)CC1.Cl.Cl.
What is the InChIKey of 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride?
The InChIKey is FNGWICVSZDLIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.2ClH/c1-5-21-12-15-8-10-25(11-9-15)17(26)7-6-16-13(2)18-19(22-14(16)3)24(4)23-20(18)27;;/h15,21H,5-12H2,1-4H3,(H,23,27);2*1H.
What are the key properties of 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride?
5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride has a molecular weight of 446.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride is sourced from PubChem (CID 119647724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).