N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide

C18H24N4O3 — CID 166307974

IUPACN-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
SMILESCc1nc2c(c(C)c1CCC(=O)NCCC1CC(=O)C1)c(=O)[nH]n2C
InChIInChI=1S/C18H24N4O3/c1-10-14(11(2)20-17-16(10)18(25)21-22(17)3)4-5-15(24)19-7-6-12-8-13(23)9-12/h12H,4-9H2,1-3H3,(H,19,24)(H,21,25)
InChIKeyUPPKNLHMMZPSQK-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.30
Rot. Bonds6

About N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide

N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide (PubChem CID 166307974) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
PubChem CID166307974
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
SMILESCc1nc2c(c(C)c1CCC(=O)NCCC1CC(=O)C1)c(=O)[nH]n2C
InChIInChI=1S/C18H24N4O3/c1-10-14(11(2)20-17-16(10)18(25)21-22(17)3)4-5-15(24)19-7-6-12-8-13(23)9-12/h12H,4-9H2,1-3H3,(H,19,24)(H,21,25)
InChIKeyUPPKNLHMMZPSQK-UHFFFAOYSA-N
XLogP1.30
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
N-(2-pyrrolidin-3-ylethyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119534402
N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 111540041
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-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
CID 119647724
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 120890310
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388
N-[2-(aminomethyl)cyclohexyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119611977
N-(4-aminocyclohexyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119475374
1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one
CID 126784230
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
The IUPAC name of N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide (CID 166307974) is N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide.
What is the SMILES notation for N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
The canonical SMILES for N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide is Cc1nc2c(c(C)c1CCC(=O)NCCC1CC(=O)C1)c(=O)[nH]n2C.
What is the InChIKey of N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
The InChIKey is UPPKNLHMMZPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-10-14(11(2)20-17-16(10)18(25)21-22(17)3)4-5-15(24)19-7-6-12-8-13(23)9-12/h12H,4-9H2,1-3H3,(H,19,24)(H,21,25).
What are the key properties of N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide has a molecular weight of 344.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide is sourced from PubChem (CID 166307974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).