3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole

C21H28N6O2 — CID 126910718

IUPAC3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
SMILESCC(C)(C)c1ccc2nnc(C3CCN(Cc4noc5c4COCC5)CC3)n2n1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)18-4-5-19-22-23-20(27(19)24-18)14-6-9-26(10-7-14)12-16-15-13-28-11-8-17(15)29-25-16/h4-5,14H,6-13H2,1-3H3
InChIKeyOIRBIPUVDOEKAV-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.86
Rot. Bonds3

About 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole

3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole (PubChem CID 126910718) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
PubChem CID126910718
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
SMILESCC(C)(C)c1ccc2nnc(C3CCN(Cc4noc5c4COCC5)CC3)n2n1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)18-4-5-19-22-23-20(27(19)24-18)14-6-9-26(10-7-14)12-16-15-13-28-11-8-17(15)29-25-16/h4-5,14H,6-13H2,1-3H3
InChIKeyOIRBIPUVDOEKAV-UHFFFAOYSA-N
XLogP2.86
TPSA81.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole with MolForge

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Related Compounds

3-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole
CID 126911679
5-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910725
3-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126911690
4-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 126910785
6-tert-butyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910582
6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
6-tert-butyl-3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910669
6-tert-butyl-3-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910569
6-tert-butyl-3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910639
4-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1-methylpyridin-2-one
CID 126910675
6-tert-butyl-3-[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910574
1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
CID 126910752

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole?
The IUPAC name of 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole (CID 126910718) is 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole?
The canonical SMILES for 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole is CC(C)(C)c1ccc2nnc(C3CCN(Cc4noc5c4COCC5)CC3)n2n1.
What is the InChIKey of 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole?
The InChIKey is OIRBIPUVDOEKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-21(2,3)18-4-5-19-22-23-20(27(19)24-18)14-6-9-26(10-7-14)12-16-15-13-28-11-8-17(15)29-25-16/h4-5,14H,6-13H2,1-3H3.
What are the key properties of 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole?
3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole has a molecular weight of 396.50 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazole is sourced from PubChem (CID 126910718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).