tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate

C24H32N4O3 — CID 146896356

IUPACtert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cncc(CCC(=O)OC(C)(C)C)c3)nc21
InChIInChI=1S/C24H32N4O3/c1-23(2,3)15-28-19-10-9-18(26-21(19)27(7)22(28)30)17-12-16(13-25-14-17)8-11-20(29)31-24(4,5)6/h9-10,12-14H,8,11,15H2,1-7H3
InChIKeyUCKAGVGXOFFGCV-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate

tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate (PubChem CID 146896356) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate
PubChem CID146896356
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cncc(CCC(=O)OC(C)(C)C)c3)nc21
InChIInChI=1S/C24H32N4O3/c1-23(2,3)15-28-19-10-9-18(26-21(19)27(7)22(28)30)17-12-16(13-25-14-17)8-11-20(29)31-24(4,5)6/h9-10,12-14H,8,11,15H2,1-7H3
InChIKeyUCKAGVGXOFFGCV-UHFFFAOYSA-N
XLogP4.12
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate (CID 146896356) is tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cncc(CCC(=O)OC(C)(C)C)c3)nc21.
What is the InChIKey of tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate?
The InChIKey is UCKAGVGXOFFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-23(2,3)15-28-19-10-9-18(26-21(19)27(7)22(28)30)17-12-16(13-25-14-17)8-11-20(29)31-24(4,5)6/h9-10,12-14H,8,11,15H2,1-7H3.
What are the key properties of tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate?
tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate has a molecular weight of 424.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate is sourced from PubChem (CID 146896356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).