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

C21H27N3O2 — CID 86691836

IUPAC1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1ccc([C@H](C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C21H27N3O2/c1-13-7-8-15(14(2)25)11-16(13)17-9-10-18-19(22-17)23(6)20(26)24(18)12-21(3,4)5/h7-11,14,25H,12H2,1-6H3/t14-/m0/s1
InChIKeyOYALWKRDKZYPHC-AWEZNQCLSA-N
MW353.47 g/mol
LogP3.81
Rot. Bonds3

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

1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 86691836) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
PubChem CID86691836
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one
SMILESCc1ccc([C@H](C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIInChI=1S/C21H27N3O2/c1-13-7-8-15(14(2)25)11-16(13)17-9-10-18-19(22-17)23(6)20(26)24(18)12-21(3,4)5/h7-11,14,25H,12H2,1-6H3/t14-/m0/s1
InChIKeyOYALWKRDKZYPHC-AWEZNQCLSA-N
XLogP3.81
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one (CID 86691836) is 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one is Cc1ccc([C@H](C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is OYALWKRDKZYPHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13-7-8-15(14(2)25)11-16(13)17-9-10-18-19(22-17)23(6)20(26)24(18)12-21(3,4)5/h7-11,14,25H,12H2,1-6H3/t14-/m0/s1.
What are the key properties of 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one?
1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 353.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-5-[5-[(1S)-1-hydroxyethyl]-2-methylphenyl]-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 86691836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).