3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide

C26H31N7O2 — CID 168974178

About 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide (PubChem CID 168974178) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide
• PubChem CID: 168974178
• Molecular Formula: C26H31N7O2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.25
• IUPAC Name: 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide
• SMILES: CCCCCc1cc(NC(=O)C2CC(Nc3nccc4ccc(-c5noc(C)n5)cc34)C2)nn1C
• InChI: InChI=1S/C26H31N7O2/c1-4-5-6-7-21-15-23(31-33(21)3)30-26(34)19-12-20(13-19)29-25-22-14-18(24-28-16(2)35-32-24)9-8-17(22)10-11-27-25/h8-11,14-15,19-20H,4-7,12-13H2,1-3H3,(H,27,29)(H,30,31,34)
• InChIKey: NJBSYAVHXAHMLR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 110.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide?

The IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide (CID 168974178) is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide?

The canonical SMILES for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide is CCCCCc1cc(NC(=O)C2CC(Nc3nccc4ccc(-c5noc(C)n5)cc34)C2)nn1C.

What is the InChIKey of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide?

The InChIKey is NJBSYAVHXAHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-4-5-6-7-21-15-23(31-33(21)3)30-26(34)19-12-20(13-19)29-25-22-14-18(24-28-16(2)35-32-24)9-8-17(22)10-11-27-25/h8-11,14-15,19-20H,4-7,12-13H2,1-3H3,(H,27,29)(H,30,31,34).

What are the key properties of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide?

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 168974178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).