2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide

C25H24N4O4 — CID 53056451

IUPAC2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)C(C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O)c1ccccc1
InChIInChI=1S/C25H24N4O4/c1-5-15-28(19-9-7-6-8-10-19)24(30)16(2)29-25(31)23-21(17(3)33-27-23)22(26-29)18-11-13-20(32-4)14-12-18/h5-14,16H,1,15H2,2-4H3
InChIKeyXQXCEEQKRHXTNC-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide

2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide (PubChem CID 53056451) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide
PubChem CID53056451
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)C(C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O)c1ccccc1
InChIInChI=1S/C25H24N4O4/c1-5-15-28(19-9-7-6-8-10-19)24(30)16(2)29-25(31)23-21(17(3)33-27-23)22(26-29)18-11-13-20(32-4)14-12-18/h5-14,16H,1,15H2,2-4H3
InChIKeyXQXCEEQKRHXTNC-UHFFFAOYSA-N
XLogP4.15
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide (CID 53056451) is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide is C=CCN(C(=O)C(C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O)c1ccccc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide?
The InChIKey is XQXCEEQKRHXTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-5-15-28(19-9-7-6-8-10-19)24(30)16(2)29-25(31)23-21(17(3)33-27-23)22(26-29)18-11-13-20(32-4)14-12-18/h5-14,16H,1,15H2,2-4H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide?
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide has a molecular weight of 444.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 53056451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).