4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one

C18H20N4O2 — CID 154825865

IUPAC4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one
SMILESC=C1C(=O)N=NC=C1N1Cc2ccc(OC3CCNCC3)cc2C1
InChIInChI=1S/C18H20N4O2/c1-12-17(9-20-21-18(12)23)22-10-13-2-3-16(8-14(13)11-22)24-15-4-6-19-7-5-15/h2-3,8-9,15,19H,1,4-7,10-11H2
InChIKeyYKCYALTXCXIUBE-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.52
Rot. Bonds3

About 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one

4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one (PubChem CID 154825865) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one
PubChem CID154825865
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one
SMILESC=C1C(=O)N=NC=C1N1Cc2ccc(OC3CCNCC3)cc2C1
InChIInChI=1S/C18H20N4O2/c1-12-17(9-20-21-18(12)23)22-10-13-2-3-16(8-14(13)11-22)24-15-4-6-19-7-5-15/h2-3,8-9,15,19H,1,4-7,10-11H2
InChIKeyYKCYALTXCXIUBE-UHFFFAOYSA-N
XLogP2.52
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one?
The IUPAC name of 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one (CID 154825865) is 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one?
The canonical SMILES for 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one is C=C1C(=O)N=NC=C1N1Cc2ccc(OC3CCNCC3)cc2C1.
What is the InChIKey of 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one?
The InChIKey is YKCYALTXCXIUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-17(9-20-21-18(12)23)22-10-13-2-3-16(8-14(13)11-22)24-15-4-6-19-7-5-15/h2-3,8-9,15,19H,1,4-7,10-11H2.
What are the key properties of 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one?
4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one has a molecular weight of 324.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5-(5-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)pyridazin-3-one is sourced from PubChem (CID 154825865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).