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

C22H26N6O3 — CID 20956896

IUPAC3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H26N6O3/c29-21(27-12-10-22(11-13-27)30-14-15-31-22)9-8-20-25-24-19-7-6-18(26-28(19)20)23-16-17-4-2-1-3-5-17/h1-7H,8-16H2,(H,23,26)
InChIKeySMXCNLSSKDMANQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.03
Rot. Bonds6

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

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 20956896) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID20956896
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H26N6O3/c29-21(27-12-10-22(11-13-27)30-14-15-31-22)9-8-20-25-24-19-7-6-18(26-28(19)20)23-16-17-4-2-1-3-5-17/h1-7H,8-16H2,(H,23,26)
InChIKeySMXCNLSSKDMANQ-UHFFFAOYSA-N
XLogP2.03
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 20956896) is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is SMXCNLSSKDMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c29-21(27-12-10-22(11-13-27)30-14-15-31-22)9-8-20-25-24-19-7-6-18(26-28(19)20)23-16-17-4-2-1-3-5-17/h1-7H,8-16H2,(H,23,26).
What are the key properties of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 422.49 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-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 20956896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).