1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one

C16H22N4O — CID 123800623

IUPAC1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one
SMILES[C-]#[N+]CCCc1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-16(2,3)11-20-13-9-8-12(7-6-10-17-4)18-14(13)19(5)15(20)21/h8-9H,6-7,10-11H2,1-3,5H3
InChIKeyBHOMGYSFMQIYPQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.63
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one

1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 123800623) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID123800623
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one
SMILES[C-]#[N+]CCCc1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C16H22N4O/c1-16(2,3)11-20-13-9-8-12(7-6-10-17-4)18-14(13)19(5)15(20)21/h8-9H,6-7,10-11H2,1-3,5H3
InChIKeyBHOMGYSFMQIYPQ-UHFFFAOYSA-N
XLogP2.63
TPSA44.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile
CID 123983604
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
5-(1-acetylpiperidin-3-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71475565
1-(2,2-dimethylpropyl)-3-methyl-5-piperidin-3-ylimidazo[4,5-b]pyridin-2-one
CID 71136197
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71136196
1-(2,2-dimethylpropyl)-5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)heptan-3-yl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 123157919
5-[5-(bromomethyl)-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691860
1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 86691836
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]pyridine-4-carbonitrile
CID 54761230
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 54761748
1-(2,2-dimethylpropyl)-3-methyl-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)imidazo[4,5-b]pyridin-2-one
CID 54761226

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one (CID 123800623) is 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one is [C-]#[N+]CCCc1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is BHOMGYSFMQIYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2,3)11-20-13-9-8-12(7-6-10-17-4)18-14(13)19(5)15(20)21/h8-9H,6-7,10-11H2,1-3,5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-(3-isocyanopropyl)-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 123800623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).