methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate

C25H20N4O3 — CID 18279349

IUPACmethyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(Cn2nc(C)c(C)c(C#N)c2=O)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H20N4O3/c1-15-16(2)28-29(24(30)19(15)13-26)14-21-23(25(31)32-3)22(17-9-5-4-6-10-17)18-11-7-8-12-20(18)27-21/h4-12H,14H2,1-3H3
InChIKeyIHHGXTJZTVRDLG-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.78
Rot. Bonds4

About methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate

methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate (PubChem CID 18279349) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
PubChem CID18279349
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate
SMILESCOC(=O)c1c(Cn2nc(C)c(C)c(C#N)c2=O)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H20N4O3/c1-15-16(2)28-29(24(30)19(15)13-26)14-21-23(25(31)32-3)22(17-9-5-4-6-10-17)18-11-7-8-12-20(18)27-21/h4-12H,14H2,1-3H3
InChIKeyIHHGXTJZTVRDLG-UHFFFAOYSA-N
XLogP3.78
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate 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 methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate (CID 18279349) is methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate is COC(=O)c1c(Cn2nc(C)c(C)c(C#N)c2=O)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
The InChIKey is IHHGXTJZTVRDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-15-16(2)28-29(24(30)19(15)13-26)14-21-23(25(31)32-3)22(17-9-5-4-6-10-17)18-11-7-8-12-20(18)27-21/h4-12H,14H2,1-3H3.
What are the key properties of methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate?
methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 18279349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).