(5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C14H16N6O4 — CID 95712517

IUPAC(5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@]2(CCN(C(=O)COc3ccc4nncn4n3)C2)OC1=O
InChIInChI=1S/C14H16N6O4/c1-18-7-14(24-13(18)22)4-5-19(8-14)12(21)6-23-11-3-2-10-16-15-9-20(10)17-11/h2-3,9H,4-8H2,1H3/t14-/m0/s1
InChIKeyAZDWPGADTUWYHA-AWEZNQCLSA-N
MW332.32 g/mol
LogP-0.44
Rot. Bonds3

About (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95712517) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95712517
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name(5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@]2(CCN(C(=O)COc3ccc4nncn4n3)C2)OC1=O
InChIInChI=1S/C14H16N6O4/c1-18-7-14(24-13(18)22)4-5-19(8-14)12(21)6-23-11-3-2-10-16-15-9-20(10)17-11/h2-3,9H,4-8H2,1H3/t14-/m0/s1
InChIKeyAZDWPGADTUWYHA-AWEZNQCLSA-N
XLogP-0.44
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95712517) is (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1C[C@]2(CCN(C(=O)COc3ccc4nncn4n3)C2)OC1=O.
What is the InChIKey of (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is AZDWPGADTUWYHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-18-7-14(24-13(18)22)4-5-19(8-14)12(21)6-23-11-3-2-10-16-15-9-20(10)17-11/h2-3,9H,4-8H2,1H3/t14-/m0/s1.
What are the key properties of (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 332.32 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methyl-7-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95712517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).