3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine

C21H25N5O2 — CID 126911601

IUPAC3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc2nnc(C3CCN(CC4OCCc5ccccc54)CC3)n2n1
InChIInChI=1S/C21H25N5O2/c1-27-20-7-6-19-22-23-21(26(19)24-20)16-8-11-25(12-9-16)14-18-17-5-3-2-4-15(17)10-13-28-18/h2-7,16,18H,8-14H2,1H3
InChIKeyBNUPCZMVJFRZFU-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.63
Rot. Bonds4

About 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine

3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126911601) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126911601
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1ccc2nnc(C3CCN(CC4OCCc5ccccc54)CC3)n2n1
InChIInChI=1S/C21H25N5O2/c1-27-20-7-6-19-22-23-21(26(19)24-20)16-8-11-25(12-9-16)14-18-17-5-3-2-4-15(17)10-13-28-18/h2-7,16,18H,8-14H2,1H3
InChIKeyBNUPCZMVJFRZFU-UHFFFAOYSA-N
XLogP2.63
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-3-[1-(oxan-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911730
4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 126911668
5-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 126911660
4-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxan-4-ol
CID 126911781
6-methoxy-3-[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911606
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
3-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 126911694
2-[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]-1-(5-methylfuran-2-yl)ethanol
CID 126911775
3-[[4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]oxolan-3-ol
CID 126911789
6-methoxy-3-(1-pyrimidin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911515
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine (CID 126911601) is 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine is COc1ccc2nnc(C3CCN(CC4OCCc5ccccc54)CC3)n2n1.
What is the InChIKey of 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BNUPCZMVJFRZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-27-20-7-6-19-22-23-21(26(19)24-20)16-8-11-25(12-9-16)14-18-17-5-3-2-4-15(17)10-13-28-18/h2-7,16,18H,8-14H2,1H3.
What are the key properties of 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine?
3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 379.46 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidin-4-yl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126911601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).