methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate

C31H32N4O5 — CID 69300136

About methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate

methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate (PubChem CID 69300136) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate
• PubChem CID: 69300136
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate
• SMILES: COC(=O)CC(C)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC)c3)c2=O)cc1
• InChI: InChI=1S/C31H32N4O5/c1-20-7-5-6-8-26(20)33-31(38)34-27-14-13-24(18-28(27)39-3)25-15-16-32-35(30(25)37)19-22-9-11-23(12-10-22)21(2)17-29(36)40-4/h5-16,18,21H,17,19H2,1-4H3,(H2,33,34,38)
• InChIKey: YAJVHFPWOSKBCK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate?

The IUPAC name of methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate (CID 69300136) is methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate.

What is the SMILES notation for methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate?

The canonical SMILES for methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate is COC(=O)CC(C)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC)c3)c2=O)cc1.

What is the InChIKey of methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate?

The InChIKey is YAJVHFPWOSKBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-20-7-5-6-8-26(20)33-31(38)34-27-14-13-24(18-28(27)39-3)25-15-16-32-35(30(25)37)19-22-9-11-23(12-10-22)21(2)17-29(36)40-4/h5-16,18,21H,17,19H2,1-4H3,(H2,33,34,38).

What are the key properties of methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate?

methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate has a molecular weight of 540.62 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate is sourced from PubChem (CID 69300136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).