methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate

C28H25N5O6S — CID 69160726

IUPACmethyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate
SMILESCOC(=O)CCNc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3cccnc3c2=O)c1
InChIInChI=1S/C28H25N5O6S/c1-17-11-18(23-15-29-16-39-23)13-19(12-17)26-21-5-4-9-31-27(21)28(35)33(32-26)22-14-20(30-10-8-25(34)38-2)6-7-24(22)40(3,36)37/h4-7,9,11-16,30H,8,10H2,1-3H3
InChIKeyBPMOBYBMVWZICF-UHFFFAOYSA-N
MW559.60 g/mol
LogP3.79
Rot. Bonds8

About methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate

methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate (PubChem CID 69160726) has the molecular formula C28H25N5O6S and a molecular weight of 559.60 g/mol. Its IUPAC name is methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate
PubChem CID69160726
Molecular FormulaC28H25N5O6S
Molecular Weight559.60 g/mol
Exact Mass559.15
IUPAC Namemethyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate
SMILESCOC(=O)CCNc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3cccnc3c2=O)c1
InChIInChI=1S/C28H25N5O6S/c1-17-11-18(23-15-29-16-39-23)13-19(12-17)26-21-5-4-9-31-27(21)28(35)33(32-26)22-14-20(30-10-8-25(34)38-2)6-7-24(22)40(3,36)37/h4-7,9,11-16,30H,8,10H2,1-3H3
InChIKeyBPMOBYBMVWZICF-UHFFFAOYSA-N
XLogP3.79
TPSA146.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate?
The IUPAC name of methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate (CID 69160726) is methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate.
What is the SMILES notation for methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate?
The canonical SMILES for methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate is COC(=O)CCNc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3cccnc3c2=O)c1.
What is the InChIKey of methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate?
The InChIKey is BPMOBYBMVWZICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6S/c1-17-11-18(23-15-29-16-39-23)13-19(12-17)26-21-5-4-9-31-27(21)28(35)33(32-26)22-14-20(30-10-8-25(34)38-2)6-7-24(22)40(3,36)37/h4-7,9,11-16,30H,8,10H2,1-3H3.
What are the key properties of methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate?
methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate has a molecular weight of 559.60 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylanilino]propanoate is sourced from PubChem (CID 69160726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).