N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium

C44H51N8O6+ — CID 163267630

About N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium

N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium (PubChem CID 163267630) has the molecular formula C44H51N8O6+ and a molecular weight of 787.94 g/mol. Its IUPAC name is N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium.

Molecular Properties

• Compound Name: N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium
• PubChem CID: 163267630
• Molecular Formula: C44H51N8O6+
• Molecular Weight: 787.94 g/mol
• Exact Mass: 787.39
• IUPAC Name: N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3cnc(C[N+]#Cc4ccc(OC5C(C)(C)C(NC(=O)c6ccc(C)nn6)C5(C)C)cc4OC)cn3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C44H50N8O6/c1-25-12-17-31(52-51-25)35(53)49-37-41(2,3)39(42(37,4)5)58-30-16-14-27(34(19-30)56-11)21-46-22-28-23-48-32(24-47-28)36(54)50-38-43(6,7)40(44(38,8)9)57-29-15-13-26(20-45)33(18-29)55-10/h12-19,23-24,37-40H,22H2,1-11H3,(H-,49,50,53,54)/p+1
• InChIKey: WXMCCSHZNWSBET-UHFFFAOYSA-O
• XLogP: 6.57
• TPSA: 174.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.94
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium?

The IUPAC name of N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium (CID 163267630) is N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium.

What is the SMILES notation for N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium?

The canonical SMILES for N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium is COc1cc(OC2C(C)(C)C(NC(=O)c3cnc(C[N+]#Cc4ccc(OC5C(C)(C)C(NC(=O)c6ccc(C)nn6)C5(C)C)cc4OC)cn3)C2(C)C)ccc1C#N.

What is the InChIKey of N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium?

The InChIKey is WXMCCSHZNWSBET-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50N8O6/c1-25-12-17-31(52-51-25)35(53)49-37-41(2,3)39(42(37,4)5)58-30-16-14-27(34(19-30)56-11)21-46-22-28-23-48-32(24-47-28)36(54)50-38-43(6,7)40(44(38,8)9)57-29-15-13-26(20-45)33(18-29)55-10/h12-19,23-24,37-40H,22H2,1-11H3,(H-,49,50,53,54)/p+1.

What are the key properties of N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium?

N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium has a molecular weight of 787.94 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazin-2-yl]methyl]-2-methoxy-4-[2,2,4,4-tetramethyl-3-[(6-methylpyridazine-3-carbonyl)amino]cyclobutyl]oxybenzonitrilium is sourced from PubChem (CID 163267630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).