5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one

C18H19N5O2 — CID 153446883

IUPAC5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
SMILES[C-]#[N+]c1c(N2Cc3cccc(OC4CCNCC4)c3C2)cn[nH]c1=O
InChIInChI=1S/C18H19N5O2/c1-19-17-15(9-21-22-18(17)24)23-10-12-3-2-4-16(14(12)11-23)25-13-5-7-20-8-6-13/h2-4,9,13,20H,5-8,10-11H2,(H,22,24)
InChIKeyRBJAFLFZRXBHQW-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.97
Rot. Bonds3

About 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one

5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one (PubChem CID 153446883) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
PubChem CID153446883
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
SMILES[C-]#[N+]c1c(N2Cc3cccc(OC4CCNCC4)c3C2)cn[nH]c1=O
InChIInChI=1S/C18H19N5O2/c1-19-17-15(9-21-22-18(17)24)23-10-12-3-2-4-16(14(12)11-23)25-13-5-7-20-8-6-13/h2-4,9,13,20H,5-8,10-11H2,(H,22,24)
InChIKeyRBJAFLFZRXBHQW-UHFFFAOYSA-N
XLogP1.97
TPSA74.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1-acetylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 160581923
5-chloro-4-(4-methoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 146218622
5-methyl-4-[4-[methyl(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 161260865
5-chloro-4-(4-propoxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one;3-methyl-1-propoxybutane
CID 153358275
5-chloro-4-(4-octan-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 153358193
2-methyl-4-pyrrolidin-3-yloxy-1,3-dihydroisoindole
CID 84683934
5-methyl-4-(4-pyrimidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one
CID 153018537
4-(5-pyrrolidin-3-yloxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219174
5-methyl-4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 148776849
N-methyl-N-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethyl]acetamide
CID 161006559
4-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
CID 162002992
4-[4-(aminomethyl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219240

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one (CID 153446883) is 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one is [C-]#[N+]c1c(N2Cc3cccc(OC4CCNCC4)c3C2)cn[nH]c1=O.
What is the InChIKey of 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
The InChIKey is RBJAFLFZRXBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-19-17-15(9-21-22-18(17)24)23-10-12-3-2-4-16(14(12)11-23)25-13-5-7-20-8-6-13/h2-4,9,13,20H,5-8,10-11H2,(H,22,24).
What are the key properties of 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one?
5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one has a molecular weight of 337.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 153446883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).