3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C20H29N7O3 — CID 20957176

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
InChIInChI=1S/C20H29N7O3/c1-24-10-12-26(13-11-24)19(28)5-4-17-22-21-16-2-3-18(23-27(16)17)25-8-6-20(7-9-25)29-14-15-30-20/h2-3H,4-15H2,1H3
InChIKeyRTUINSBGDCHVGF-UHFFFAOYSA-N
MW415.50 g/mol
LogP0.17
Rot. Bonds4

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 20957176) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID20957176
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
InChIInChI=1S/C20H29N7O3/c1-24-10-12-26(13-11-24)19(28)5-4-17-22-21-16-2-3-18(23-27(16)17)25-8-6-20(7-9-25)29-14-15-30-20/h2-3H,4-15H2,1H3
InChIKeyRTUINSBGDCHVGF-UHFFFAOYSA-N
XLogP0.17
TPSA88.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 20957176) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1.
What is the InChIKey of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is RTUINSBGDCHVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-24-10-12-26(13-11-24)19(28)5-4-17-22-21-16-2-3-18(23-27(16)17)25-8-6-20(7-9-25)29-14-15-30-20/h2-3H,4-15H2,1H3.
What are the key properties of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 415.50 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 20957176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).