methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate

C16H23N5O2 — CID 166308589

IUPACmethyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)(C)CN1Cc1nnc2cccnn12
InChIInChI=1S/C16H23N5O2/c1-16(2)7-6-12(9-15(22)23-3)20(11-16)10-14-19-18-13-5-4-8-17-21(13)14/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyIDJKPOLTYVTZSU-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate

methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate (PubChem CID 166308589) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate
PubChem CID166308589
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Namemethyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)(C)CN1Cc1nnc2cccnn12
InChIInChI=1S/C16H23N5O2/c1-16(2)7-6-12(9-15(22)23-3)20(11-16)10-14-19-18-13-5-4-8-17-21(13)14/h4-5,8,12H,6-7,9-11H2,1-3H3
InChIKeyIDJKPOLTYVTZSU-UHFFFAOYSA-N
XLogP1.68
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate (CID 166308589) is methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate is COC(=O)CC1CCC(C)(C)CN1Cc1nnc2cccnn12.
What is the InChIKey of methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate?
The InChIKey is IDJKPOLTYVTZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-16(2)7-6-12(9-15(22)23-3)20(11-16)10-14-19-18-13-5-4-8-17-21(13)14/h4-5,8,12H,6-7,9-11H2,1-3H3.
What are the key properties of methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate?
methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,5-dimethyl-1-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)piperidin-2-yl]acetate is sourced from PubChem (CID 166308589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).