tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H32N4O3 — CID 71136196

IUPACtert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3=CCCN(C(=O)OC(C)(C)C)C3)nc21
InChIInChI=1S/C22H32N4O3/c1-21(2,3)14-26-17-11-10-16(23-18(17)24(7)19(26)27)15-9-8-12-25(13-15)20(28)29-22(4,5)6/h9-11H,8,12-14H2,1-7H3
InChIKeyQSQVLSBAOOFKHZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71136196) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID71136196
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(C3=CCCN(C(=O)OC(C)(C)C)C3)nc21
InChIInChI=1S/C22H32N4O3/c1-21(2,3)14-26-17-11-10-16(23-18(17)24(7)19(26)27)15-9-8-12-25(13-15)20(28)29-22(4,5)6/h9-11H,8,12-14H2,1-7H3
InChIKeyQSQVLSBAOOFKHZ-UHFFFAOYSA-N
XLogP3.81
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=CCCN(C(=O)OC(C)(C)C)C3)nc21.
What is the InChIKey of tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QSQVLSBAOOFKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-21(2,3)14-26-17-11-10-16(23-18(17)24(7)19(26)27)15-9-8-12-25(13-15)20(28)29-22(4,5)6/h9-11H,8,12-14H2,1-7H3.
What are the key properties of tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71136196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).