1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one

C20H30N4O2 — CID 126784230

IUPAC1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2c(c(C)c1CCC(=O)N1CCC(CC(C)C)C1)c(=O)[nH]n2C
InChIInChI=1S/C20H30N4O2/c1-12(2)10-15-8-9-24(11-15)17(25)7-6-16-13(3)18-19(21-14(16)4)23(5)22-20(18)26/h12,15H,6-11H2,1-5H3,(H,22,26)
InChIKeyAIBPXORGHMAZCK-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.71
Rot. Bonds5

About 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one

1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 126784230) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID126784230
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2c(c(C)c1CCC(=O)N1CCC(CC(C)C)C1)c(=O)[nH]n2C
InChIInChI=1S/C20H30N4O2/c1-12(2)10-15-8-9-24(11-15)17(25)7-6-16-13(3)18-19(21-14(16)4)23(5)22-20(18)26/h12,15H,6-11H2,1-5H3,(H,22,26)
InChIKeyAIBPXORGHMAZCK-UHFFFAOYSA-N
XLogP2.71
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
CID 119647724
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
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
1,4,6-trimethyl-5-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-one;hydrochloride
CID 119488813
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
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 119599881
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
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
N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 111540041
5-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 119435162
1,4,6-trimethyl-5-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-pyrazolo[3,4-b]pyridin-3-one
CID 95317475
N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119611977

Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one (CID 126784230) is 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one is Cc1nc2c(c(C)c1CCC(=O)N1CCC(CC(C)C)C1)c(=O)[nH]n2C.
What is the InChIKey of 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is AIBPXORGHMAZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-12(2)10-15-8-9-24(11-15)17(25)7-6-16-13(3)18-19(21-14(16)4)23(5)22-20(18)26/h12,15H,6-11H2,1-5H3,(H,22,26).
What are the key properties of 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one?
1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 358.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 126784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).