3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide

C23H28N6O3 — CID 20957223

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C23H28N6O3/c1-17-2-4-18(5-3-17)16-24-22(30)9-8-20-26-25-19-6-7-21(27-29(19)20)28-12-10-23(11-13-28)31-14-15-32-23/h2-7H,8-16H2,1H3,(H,24,30)
InChIKeyMWJUTCHYDZBMJL-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.03
Rot. Bonds6

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 20957223) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 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]-N-[(4-methylphenyl)methyl]propanamide.

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]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID20957223
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C23H28N6O3/c1-17-2-4-18(5-3-17)16-24-22(30)9-8-20-26-25-19-6-7-21(27-29(19)20)28-12-10-23(11-13-28)31-14-15-32-23/h2-7H,8-16H2,1H3,(H,24,30)
InChIKeyMWJUTCHYDZBMJL-UHFFFAOYSA-N
XLogP2.03
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide 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]-N-[(4-methylphenyl)methyl]propanamide?
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]-N-[(4-methylphenyl)methyl]propanamide (CID 20957223) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide.
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]-N-[(4-methylphenyl)methyl]propanamide?
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]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=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]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is MWJUTCHYDZBMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-17-2-4-18(5-3-17)16-24-22(30)9-8-20-26-25-19-6-7-21(27-29(19)20)28-12-10-23(11-13-28)31-14-15-32-23/h2-7H,8-16H2,1H3,(H,24,30).
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]-N-[(4-methylphenyl)methyl]propanamide?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 436.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 20957223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).