N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide

C29H23ClN4O5 — CID 171780286

About N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide

N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 171780286) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide
• PubChem CID: 171780286
• Molecular Formula: C29H23ClN4O5
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(-n4nc(C(=O)Nc5ccc(Cl)cc5)c(C)cc4=O)cc3)c2cc1OC
• InChI: InChI=1S/C29H23ClN4O5/c1-17-14-27(35)34(33-28(17)29(36)32-19-6-4-18(30)5-7-19)20-8-10-21(11-9-20)39-24-12-13-31-23-16-26(38-3)25(37-2)15-22(23)24/h4-16H,1-3H3,(H,32,36)
• InChIKey: JXUFZJJPSZRVHG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide (CID 171780286) is N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide is COc1cc2nccc(Oc3ccc(-n4nc(C(=O)Nc5ccc(Cl)cc5)c(C)cc4=O)cc3)c2cc1OC.

What is the InChIKey of N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

The InChIKey is JXUFZJJPSZRVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-17-14-27(35)34(33-28(17)29(36)32-19-6-4-18(30)5-7-19)20-8-10-21(11-9-20)39-24-12-13-31-23-16-26(38-3)25(37-2)15-22(23)24/h4-16H,1-3H3,(H,32,36).

What are the key properties of N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide?

N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 542.98 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 171780286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).