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

C30H28N6O5S — CID 69160455

IUPAC7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCC(=O)N1CCN(c2ccc(S(C)(=O)=O)c(-n3nc(-c4cc(C)cc(-c5cnco5)c4)c4cccnc4c3=O)c2)CC1
InChIInChI=1S/C30H28N6O5S/c1-19-13-21(26-17-31-18-41-26)15-22(14-19)28-24-5-4-8-32-29(24)30(38)36(33-28)25-16-23(6-7-27(25)42(3,39)40)35-11-9-34(10-12-35)20(2)37/h4-8,13-18H,9-12H2,1-3H3
InChIKeyIRSMHDLBGFZKCY-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.48
Rot. Bonds5

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

7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69160455) has the molecular formula C30H28N6O5S and a molecular weight of 584.66 g/mol. Its IUPAC name is 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
PubChem CID69160455
Molecular FormulaC30H28N6O5S
Molecular Weight584.66 g/mol
Exact Mass584.18
IUPAC Name7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCC(=O)N1CCN(c2ccc(S(C)(=O)=O)c(-n3nc(-c4cc(C)cc(-c5cnco5)c4)c4cccnc4c3=O)c2)CC1
InChIInChI=1S/C30H28N6O5S/c1-19-13-21(26-17-31-18-41-26)15-22(14-19)28-24-5-4-8-32-29(24)30(38)36(33-28)25-16-23(6-7-27(25)42(3,39)40)35-11-9-34(10-12-35)20(2)37/h4-8,13-18H,9-12H2,1-3H3
InChIKeyIRSMHDLBGFZKCY-UHFFFAOYSA-N
XLogP3.48
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69160455) is 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is CC(=O)N1CCN(c2ccc(S(C)(=O)=O)c(-n3nc(-c4cc(C)cc(-c5cnco5)c4)c4cccnc4c3=O)c2)CC1.
What is the InChIKey of 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The InChIKey is IRSMHDLBGFZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5S/c1-19-13-21(26-17-31-18-41-26)15-22(14-19)28-24-5-4-8-32-29(24)30(38)36(33-28)25-16-23(6-7-27(25)42(3,39)40)35-11-9-34(10-12-35)20(2)37/h4-8,13-18H,9-12H2,1-3H3.
What are the key properties of 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 584.66 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69160455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).