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

C18H28N4O3 — CID 111540041

IUPACN-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
SMILESCc1nc2c(c(C)c1CCC(=O)NCC(C)CC(C)O)c(=O)[nH]n2C
InChIInChI=1S/C18H28N4O3/c1-10(8-11(2)23)9-19-15(24)7-6-14-12(3)16-17(20-13(14)4)22(5)21-18(16)25/h10-11,23H,6-9H2,1-5H3,(H,19,24)(H,21,25)
InChIKeyRLFXYNDDOMYHBK-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.33
Rot. Bonds7

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

N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide (PubChem CID 111540041) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
PubChem CID111540041
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
SMILESCc1nc2c(c(C)c1CCC(=O)NCC(C)CC(C)O)c(=O)[nH]n2C
InChIInChI=1S/C18H28N4O3/c1-10(8-11(2)23)9-19-15(24)7-6-14-12(3)16-17(20-13(14)4)22(5)21-18(16)25/h10-11,23H,6-9H2,1-5H3,(H,19,24)(H,21,25)
InChIKeyRLFXYNDDOMYHBK-UHFFFAOYSA-N
XLogP1.33
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
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
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388
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
N-(2-methylpropyl)-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 24615757
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-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119525761
N-(2-hydroxy-2,3-dimethylbutyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 111484183
N-(2-amino-2-methylpropyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119626783
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 N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide (CID 111540041) is N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide is Cc1nc2c(c(C)c1CCC(=O)NCC(C)CC(C)O)c(=O)[nH]n2C.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
The InChIKey is RLFXYNDDOMYHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-10(8-11(2)23)9-19-15(24)7-6-14-12(3)16-17(20-13(14)4)22(5)21-18(16)25/h10-11,23H,6-9H2,1-5H3,(H,19,24)(H,21,25).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide?
N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide has a molecular weight of 348.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide is sourced from PubChem (CID 111540041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).