5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one

C29H21N5O5S — CID 69160510

IUPAC5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(-c4ccc(=O)[nH]c4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C29H21N5O5S/c1-17-10-20(24-15-30-16-39-24)12-21(11-17)27-22-4-3-9-31-28(22)29(36)34(33-27)23-13-18(5-7-25(23)40(2,37)38)19-6-8-26(35)32-14-19/h3-16H,1-2H3,(H,32,35)
InChIKeyPWOLLKZAMONLNN-UHFFFAOYSA-N
MW551.58 g/mol
LogP4.17
Rot. Bonds5

About 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one

5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (PubChem CID 69160510) has the molecular formula C29H21N5O5S and a molecular weight of 551.58 g/mol. Its IUPAC name is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.

Molecular Properties

Compound Name5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
PubChem CID69160510
Molecular FormulaC29H21N5O5S
Molecular Weight551.58 g/mol
Exact Mass551.13
IUPAC Name5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(-c4ccc(=O)[nH]c4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1
InChIInChI=1S/C29H21N5O5S/c1-17-10-20(24-15-30-16-39-24)12-21(11-17)27-22-4-3-9-31-28(22)29(36)34(33-27)23-13-18(5-7-25(23)40(2,37)38)19-6-8-26(35)32-14-19/h3-16H,1-2H3,(H,32,35)
InChIKeyPWOLLKZAMONLNN-UHFFFAOYSA-N
XLogP4.17
TPSA140.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The IUPAC name of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one (CID 69160510) is 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one.
What is the SMILES notation for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The canonical SMILES for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(-c4ccc(=O)[nH]c4)ccc3S(C)(=O)=O)c(=O)c3ncccc23)c1.
What is the InChIKey of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
The InChIKey is PWOLLKZAMONLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O5S/c1-17-10-20(24-15-30-16-39-24)12-21(11-17)27-22-4-3-9-31-28(22)29(36)34(33-27)23-13-18(5-7-25(23)40(2,37)38)19-6-8-26(35)32-14-19/h3-16H,1-2H3,(H,32,35).
What are the key properties of 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one?
5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one has a molecular weight of 551.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one is sourced from PubChem (CID 69160510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).