(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H22N6O3 — CID 133112360

IUPAC(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)COc1ccc3nncn3n1)C2
InChIInChI=1S/C17H22N6O3/c1-2-7-22-13-4-3-12(17(22)25)8-21(9-13)16(24)10-26-15-6-5-14-19-18-11-23(14)20-15/h5-6,11-13H,2-4,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyFIZFXMFXTBIGAO-OLZOCXBDSA-N
MW358.40 g/mol
LogP0.36
Rot. Bonds5

About (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133112360) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133112360
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)COc1ccc3nncn3n1)C2
InChIInChI=1S/C17H22N6O3/c1-2-7-22-13-4-3-12(17(22)25)8-21(9-13)16(24)10-26-15-6-5-14-19-18-11-23(14)20-15/h5-6,11-13H,2-4,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyFIZFXMFXTBIGAO-OLZOCXBDSA-N
XLogP0.36
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 90649407
(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
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 91797865
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1S,5R)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74240646
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1S,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77094331
N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 97283148
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133112360) is (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)COc1ccc3nncn3n1)C2.
What is the InChIKey of (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is FIZFXMFXTBIGAO-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-2-7-22-13-4-3-12(17(22)25)8-21(9-13)16(24)10-26-15-6-5-14-19-18-11-23(14)20-15/h5-6,11-13H,2-4,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.40 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133112360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).