[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite

C19H15N4O6S- — CID 165406481

IUPAC[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite
SMILESCn1nc(N2Cc3cc(OCc4ccc(OS(=O)[O-])cn4)ccc3C2=O)ccc1=O
InChIInChI=1S/C19H16N4O6S/c1-22-18(24)7-6-17(21-22)23-10-12-8-14(4-5-16(12)19(23)25)28-11-13-2-3-15(9-20-13)29-30(26)27/h2-9H,10-11H2,1H3,(H,26,27)/p-1
InChIKeyPWSDCQPBRWSKGW-UHFFFAOYSA-M
MW427.42 g/mol
LogP1.09
Rot. Bonds6

About [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite

[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite (PubChem CID 165406481) has the molecular formula C19H15N4O6S- and a molecular weight of 427.42 g/mol. Its IUPAC name is [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite.

Molecular Properties

Compound Name[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite
PubChem CID165406481
Molecular FormulaC19H15N4O6S-
Molecular Weight427.42 g/mol
Exact Mass427.07
IUPAC Name[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite
SMILESCn1nc(N2Cc3cc(OCc4ccc(OS(=O)[O-])cn4)ccc3C2=O)ccc1=O
InChIInChI=1S/C19H16N4O6S/c1-22-18(24)7-6-17(21-22)23-10-12-8-14(4-5-16(12)19(23)25)28-11-13-2-3-15(9-20-13)29-30(26)27/h2-9H,10-11H2,1H3,(H,26,27)/p-1
InChIKeyPWSDCQPBRWSKGW-UHFFFAOYSA-M
XLogP1.09
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite with MolForge

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Related Compounds

6-[(5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
CID 165406380
5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
CID 165406376
6-(1-methyl-6-oxopyridazin-3-yl)-3-[[5-(1,1,2,2-tetradeuterio-2-fluoroethoxy)-2-pyridinyl]methoxy]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166011764
dipotassium;5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-3H-isoindol-1-one;carbonate
CID 174189987
CID 165406400
CID 165406400
5-[(5-fluoro-4-methoxy-2-pyridinyl)methoxy]-2-(6-oxo-1H-pyridazin-3-yl)-3H-isoindol-1-one
CID 165406387
2-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-3H-isoindol-1-one
CID 175802908
5-[(4-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-methylidenepyridazin-3-yl)-3H-isoindol-1-one
CID 167650738
5-hydroxy-2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-3H-isoindol-1-one
CID 165406423
2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
CID 155091413
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
5-bromo-2-[6-(2-trimethylsilylethoxymethoxy)pyridazin-3-yl]-3H-isoindol-1-one
CID 165406438

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite?
The IUPAC name of [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite (CID 165406481) is [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite.
What is the SMILES notation for [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite?
The canonical SMILES for [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite is Cn1nc(N2Cc3cc(OCc4ccc(OS(=O)[O-])cn4)ccc3C2=O)ccc1=O.
What is the InChIKey of [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite?
The InChIKey is PWSDCQPBRWSKGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N4O6S/c1-22-18(24)7-6-17(21-22)23-10-12-8-14(4-5-16(12)19(23)25)28-11-13-2-3-15(9-20-13)29-30(26)27/h2-9H,10-11H2,1H3,(H,26,27)/p-1.
What are the key properties of [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite?
[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite has a molecular weight of 427.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite is sourced from PubChem (CID 165406481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).