3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

C22H29N7O3 — CID 172625307

IUPAC3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)on1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C22H29N7O3/c1-21(2,3)16-8-17(25-32-16)24-20(31)27(5)14-9-22(10-14)12-28(13-22)19(30)15-11-23-29-7-6-26(4)18(15)29/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,24,25,31)
InChIKeyFCTKMLQTQBRLQY-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.73
Rot. Bonds3

About 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 172625307) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID172625307
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)on1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C22H29N7O3/c1-21(2,3)16-8-17(25-32-16)24-20(31)27(5)14-9-22(10-14)12-28(13-22)19(30)15-11-23-29-7-6-26(4)18(15)29/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,24,25,31)
InChIKeyFCTKMLQTQBRLQY-UHFFFAOYSA-N
XLogP2.73
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 172625307) is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.
What is the SMILES notation for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The canonical SMILES for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is CN(C(=O)Nc1cc(C(C)(C)C)on1)C1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2.
What is the InChIKey of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is FCTKMLQTQBRLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-21(2,3)16-8-17(25-32-16)24-20(31)27(5)14-9-22(10-14)12-28(13-22)19(30)15-11-23-29-7-6-26(4)18(15)29/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,24,25,31).
What are the key properties of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 439.52 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 172625307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).