[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate

C15H17N3O5S — CID 87217440

IUPAC[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate
SMILESCOc1cccc(-c2n[nH]c(=O)c3c2N(OS(C)(=O)=O)CCC3)c1
InChIInChI=1S/C15H17N3O5S/c1-22-11-6-3-5-10(9-11)13-14-12(15(19)17-16-13)7-4-8-18(14)23-24(2,20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,19)
InChIKeyVBOIUPRUQIHGSQ-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.09
Rot. Bonds4

About [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate

[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate (PubChem CID 87217440) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate.

Molecular Properties

Compound Name[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate
PubChem CID87217440
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate
SMILESCOc1cccc(-c2n[nH]c(=O)c3c2N(OS(C)(=O)=O)CCC3)c1
InChIInChI=1S/C15H17N3O5S/c1-22-11-6-3-5-10(9-11)13-14-12(15(19)17-16-13)7-4-8-18(14)23-24(2,20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,19)
InChIKeyVBOIUPRUQIHGSQ-UHFFFAOYSA-N
XLogP1.09
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate?
The IUPAC name of [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate (CID 87217440) is [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate.
What is the SMILES notation for [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate?
The canonical SMILES for [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate is COc1cccc(-c2n[nH]c(=O)c3c2N(OS(C)(=O)=O)CCC3)c1.
What is the InChIKey of [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate?
The InChIKey is VBOIUPRUQIHGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-22-11-6-3-5-10(9-11)13-14-12(15(19)17-16-13)7-4-8-18(14)23-24(2,20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,19).
What are the key properties of [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate?
[8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate has a molecular weight of 351.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methoxyphenyl)-5-oxo-2,3,4,6-tetrahydropyrido[2,3-d]pyridazin-1-yl] methanesulfonate is sourced from PubChem (CID 87217440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).