1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one

C21H28N8O2 — CID 51036310

IUPAC1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ncn[nH]3)nc21
InChIInChI=1S/C21H28N8O2/c1-21(2,3)11-29-15-7-8-16(24-18(15)26(4)20(29)31)27-9-14-6-5-13(27)10-28(14)19(30)17-22-12-23-25-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,22,23,25)
InChIKeyWGEIXGJFWNGAFS-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.39
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 51036310) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID51036310
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ncn[nH]3)nc21
InChIInChI=1S/C21H28N8O2/c1-21(2,3)11-29-15-7-8-16(24-18(15)26(4)20(29)31)27-9-14-6-5-13(27)10-28(14)19(30)17-22-12-23-25-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,22,23,25)
InChIKeyWGEIXGJFWNGAFS-UHFFFAOYSA-N
XLogP1.39
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one with MolForge

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Related Compounds

1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-methyl-1H-imidazole-2-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
CID 67056073
1-(2,2-dimethylpropyl)-3-methyl-5-[5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
CID 51036307
5-[5-(5-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
CID 171928065
1-(2,2-dimethylpropyl)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
CID 173042348
1-(2,2-dimethylpropyl)-3-methyl-5-[5-(pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-2-one
CID 75603493
1-(2,2-dimethylpropyl)-3-methyl-5-[8-(2-oxo-1H-pyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]imidazo[4,5-b]pyridin-2-one
CID 51038868
N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide
CID 71116975
tert-butyl N-[(3R)-1-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]carbamate
CID 51037340
5-(1-acetylpiperidin-3-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71475565
9-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,9-diazaspiro[4.5]decane-2-carboxylic acid
CID 67056039
tert-butyl-[1-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,4-dihydro-2H-quinolin-3-yl]carbamic acid
CID 67056047
N-[1-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,4-dihydro-2H-quinolin-3-yl]pyrimidine-5-carboxamide
CID 67056166

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one (CID 51036310) is 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ncn[nH]3)nc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is WGEIXGJFWNGAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-21(2,3)11-29-15-7-8-16(24-18(15)26(4)20(29)31)27-9-14-6-5-13(27)10-28(14)19(30)17-22-12-23-25-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,22,23,25).
What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 424.51 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 51036310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).