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

C22H26N6O3 — CID 20957195

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIInChI=1S/C22H26N6O3/c1-16-4-2-3-5-17(16)23-21(29)9-8-19-25-24-18-6-7-20(26-28(18)19)27-12-10-22(11-13-27)30-14-15-31-22/h2-7H,8-15H2,1H3,(H,23,29)
InChIKeyLWURQERHIJKNTE-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.35
Rot. Bonds5

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

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide (PubChem CID 20957195) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 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-(2-methylphenyl)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-(2-methylphenyl)propanamide
PubChem CID20957195
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIInChI=1S/C22H26N6O3/c1-16-4-2-3-5-17(16)23-21(29)9-8-19-25-24-18-6-7-20(26-28(18)19)27-12-10-22(11-13-27)30-14-15-31-22/h2-7H,8-15H2,1H3,(H,23,29)
InChIKeyLWURQERHIJKNTE-UHFFFAOYSA-N
XLogP2.35
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.35
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-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)propanamide (CID 20957195) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12.
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-(2-methylphenyl)propanamide?
The InChIKey is LWURQERHIJKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-16-4-2-3-5-17(16)23-21(29)9-8-19-25-24-18-6-7-20(26-28(18)19)27-12-10-22(11-13-27)30-14-15-31-22/h2-7H,8-15H2,1H3,(H,23,29).
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-(2-methylphenyl)propanamide?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 422.49 g/mol, XLogP of 2.35, 5 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-(2-methylphenyl)propanamide is sourced from PubChem (CID 20957195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).