N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide

C26H22N6O3 — CID 108747503

About N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide

N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide (PubChem CID 108747503) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
• PubChem CID: 108747503
• Molecular Formula: C26H22N6O3
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.18
• IUPAC Name: N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
• SMILES: COc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)Cc3noc4c(C)cc(C)cc34)nc12
• InChI: InChI=1S/C26H22N6O3/c1-14-8-16(3)25-19(9-14)20(31-35-25)11-23(33)30-26-17(12-27)13-28-32(26)22-10-15(2)18-6-5-7-21(34-4)24(18)29-22/h5-10,13H,11H2,1-4H3,(H,30,33)
• InChIKey: JMOTVWIIKYLQNI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 118.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?

The IUPAC name of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide (CID 108747503) is N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide is COc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)Cc3noc4c(C)cc(C)cc34)nc12.

What is the InChIKey of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?

The InChIKey is JMOTVWIIKYLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-14-8-16(3)25-19(9-14)20(31-35-25)11-23(33)30-26-17(12-27)13-28-32(26)22-10-15(2)18-6-5-7-21(34-4)24(18)29-22/h5-10,13H,11H2,1-4H3,(H,30,33).

What are the key properties of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide?

N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide has a molecular weight of 466.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 108747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).