2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide

C24H23N9O4 — CID 174053152

About 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide

2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide (PubChem CID 174053152) has the molecular formula C24H23N9O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide
• PubChem CID: 174053152
• Molecular Formula: C24H23N9O4
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide
• SMILES: CCCc1nc(-c2cc(NC(=O)C(O)=CNc3nccc4ccc(-c5noc(C)n5)cc34)nn2C)no1
• InChI: InChI=1S/C24H23N9O4/c1-4-5-20-29-23(32-37-20)17-11-19(30-33(17)3)28-24(35)18(34)12-26-22-16-10-15(21-27-13(2)36-31-21)7-6-14(16)8-9-25-22/h6-12,34H,4-5H2,1-3H3,(H,25,26)(H,28,30,35)
• InChIKey: LTWBCSKEFAMWPA-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 169.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide?

The IUPAC name of 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide (CID 174053152) is 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide.

What is the SMILES notation for 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide?

The canonical SMILES for 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide is CCCc1nc(-c2cc(NC(=O)C(O)=CNc3nccc4ccc(-c5noc(C)n5)cc34)nn2C)no1.

What is the InChIKey of 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide?

The InChIKey is LTWBCSKEFAMWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O4/c1-4-5-20-29-23(32-37-20)17-11-19(30-33(17)3)28-24(35)18(34)12-26-22-16-10-15(21-27-13(2)36-31-21)7-6-14(16)8-9-25-22/h6-12,34H,4-5H2,1-3H3,(H,25,26)(H,28,30,35).

What are the key properties of 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide?

2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 501.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[1-methyl-5-(5-propyl-1,2,4-oxadiazol-3-yl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 174053152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).