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

C28H23N5O6S — CID 69160120

IUPAC4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCOCC4=O)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C28H23N5O6S/c1-17-10-18(23-14-29-16-39-23)12-19(11-17)26-21-4-3-7-30-27(21)28(35)33(31-26)22-13-20(5-6-24(22)40(2,36)37)32-8-9-38-15-25(32)34/h3-7,10-14,16H,8-9,15H2,1-2H3
InChIKeyHCJLHHLISGXKFB-UHFFFAOYSA-N
MW557.59 g/mol
LogP3.18
Rot. Bonds5

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

4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one (PubChem CID 69160120) has the molecular formula C28H23N5O6S and a molecular weight of 557.59 g/mol. Its IUPAC name is 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one
PubChem CID69160120
Molecular FormulaC28H23N5O6S
Molecular Weight557.59 g/mol
Exact Mass557.14
IUPAC Name4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCOCC4=O)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C28H23N5O6S/c1-17-10-18(23-14-29-16-39-23)12-19(11-17)26-21-4-3-7-30-27(21)28(35)33(31-26)22-13-20(5-6-24(22)40(2,36)37)32-8-9-38-15-25(32)34/h3-7,10-14,16H,8-9,15H2,1-2H3
InChIKeyHCJLHHLISGXKFB-UHFFFAOYSA-N
XLogP3.18
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one?
The IUPAC name of 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one (CID 69160120) is 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one?
The canonical SMILES for 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(N4CCOCC4=O)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1.
What is the InChIKey of 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one?
The InChIKey is HCJLHHLISGXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O6S/c1-17-10-18(23-14-29-16-39-23)12-19(11-17)26-21-4-3-7-30-27(21)28(35)33(31-26)22-13-20(5-6-24(22)40(2,36)37)32-8-9-38-15-25(32)34/h3-7,10-14,16H,8-9,15H2,1-2H3.
What are the key properties of 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one?
4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one has a molecular weight of 557.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one is sourced from PubChem (CID 69160120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).