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

C23H26N6O4 — CID 20957216

IUPACN-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C23H26N6O4/c1-16(30)17-2-4-18(5-3-17)24-22(31)9-8-20-26-25-19-6-7-21(27-29(19)20)28-12-10-23(11-13-28)32-14-15-33-23/h2-7H,8-15H2,1H3,(H,24,31)
InChIKeyIUYVRHVEZDNURM-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.24
Rot. Bonds6

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

N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957216) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20957216
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC NameN-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIInChI=1S/C23H26N6O4/c1-16(30)17-2-4-18(5-3-17)24-22(31)9-8-20-26-25-19-6-7-21(27-29(19)20)28-12-10-23(11-13-28)32-14-15-33-23/h2-7H,8-15H2,1H3,(H,24,31)
InChIKeyIUYVRHVEZDNURM-UHFFFAOYSA-N
XLogP2.24
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957216) is N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is IUYVRHVEZDNURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-16(30)17-2-4-18(5-3-17)24-22(31)9-8-20-26-25-19-6-7-21(27-29(19)20)28-12-10-23(11-13-28)32-14-15-33-23/h2-7H,8-15H2,1H3,(H,24,31).
What are the key properties of N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 450.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).