methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate

C19H28N6O3 — CID 166271005

IUPACmethyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
SMILESCOC(=O)CCc1nnc2ccc(NCC3(N4CCCC4)CCOCC3)nn12
InChIInChI=1S/C19H28N6O3/c1-27-18(26)7-6-17-22-21-16-5-4-15(23-25(16)17)20-14-19(8-12-28-13-9-19)24-10-2-3-11-24/h4-5H,2-3,6-14H2,1H3,(H,20,23)
InChIKeyLVXIKIPCUNAKFP-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.29
Rot. Bonds7

About methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate

methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate (PubChem CID 166271005) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
PubChem CID166271005
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Namemethyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate
SMILESCOC(=O)CCc1nnc2ccc(NCC3(N4CCCC4)CCOCC3)nn12
InChIInChI=1S/C19H28N6O3/c1-27-18(26)7-6-17-22-21-16-5-4-15(23-25(16)17)20-14-19(8-12-28-13-9-19)24-10-2-3-11-24/h4-5H,2-3,6-14H2,1H3,(H,20,23)
InChIKeyLVXIKIPCUNAKFP-UHFFFAOYSA-N
XLogP1.29
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
The IUPAC name of methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate (CID 166271005) is methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate is COC(=O)CCc1nnc2ccc(NCC3(N4CCCC4)CCOCC3)nn12.
What is the InChIKey of methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
The InChIKey is LVXIKIPCUNAKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-27-18(26)7-6-17-22-21-16-5-4-15(23-25(16)17)20-14-19(8-12-28-13-9-19)24-10-2-3-11-24/h4-5H,2-3,6-14H2,1H3,(H,20,23).
What are the key properties of methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate?
methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate has a molecular weight of 388.47 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4-pyrrolidin-1-yloxan-4-yl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 166271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).