5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one

C22H28N6O3 — CID 126910517

IUPAC5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one
SMILESCOc1cc(=O)n(C)cc1C(=O)N1CCC(c2nnc3ccc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)17-6-7-18-23-24-20(28(18)25-17)14-8-10-27(11-9-14)21(30)15-13-26(4)19(29)12-16(15)31-5/h6-7,12-14H,8-11H2,1-5H3
InChIKeyOAAQBCMIUUDPLM-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.15
Rot. Bonds3

About 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one

5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one (PubChem CID 126910517) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one
PubChem CID126910517
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one
SMILESCOc1cc(=O)n(C)cc1C(=O)N1CCC(c2nnc3ccc(C(C)(C)C)nn23)CC1
InChIInChI=1S/C22H28N6O3/c1-22(2,3)17-6-7-18-23-24-20(28(18)25-17)14-8-10-27(11-9-14)21(30)15-13-26(4)19(29)12-16(15)31-5/h6-7,12-14H,8-11H2,1-5H3
InChIKeyOAAQBCMIUUDPLM-UHFFFAOYSA-N
XLogP2.15
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-1-methyl-5-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidine-1-carbonyl]pyridin-2-one
CID 126911212
6-tert-butyl-2-[2-[4-(4-methoxy-1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913977
[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126910484
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
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 126910489
4-methoxy-1-methyl-5-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carbonyl]pyridin-2-one
CID 126889649
6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
3-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]-6-methylpyrimidin-4-one
CID 126910659
4-methoxy-1-methyl-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyridin-2-one
CID 126852228
6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910617
5-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126910918
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126911488

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one (CID 126910517) is 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one is COc1cc(=O)n(C)cc1C(=O)N1CCC(c2nnc3ccc(C(C)(C)C)nn23)CC1.
What is the InChIKey of 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one?
The InChIKey is OAAQBCMIUUDPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-22(2,3)17-6-7-18-23-24-20(28(18)25-17)14-8-10-27(11-9-14)21(30)15-13-26(4)19(29)12-16(15)31-5/h6-7,12-14H,8-11H2,1-5H3.
What are the key properties of 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one?
5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one has a molecular weight of 424.51 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidine-1-carbonyl]-4-methoxy-1-methylpyridin-2-one is sourced from PubChem (CID 126910517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).