butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C36H40ClN7O3 — CID 175807253

About butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 175807253) has the molecular formula C36H40ClN7O3 and a molecular weight of 654.22 g/mol. Its IUPAC name is butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 175807253
• Molecular Formula: C36H40ClN7O3
• Molecular Weight: 654.22 g/mol
• Exact Mass: 653.29
• IUPAC Name: butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CCCCOC(=O)N1CC2(CC(n3nc(-c4ccc5nnccc5c4)c(-c4c(Cl)c(C)cc5c4cnn5C4CCCCO4)c3C)C2)C1
• InChI: InChI=1S/C36H40ClN7O3/c1-4-5-13-47-35(45)42-20-36(21-42)17-26(18-36)43-23(3)31(34(41-43)25-9-10-28-24(16-25)11-12-38-40-28)32-27-19-39-44(30-8-6-7-14-46-30)29(27)15-22(2)33(32)37/h9-12,15-16,19,26,30H,4-8,13-14,17-18,20-21H2,1-3H3
• InChIKey: NAJQCYJAAPYNBU-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 100.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.22
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 175807253) is butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CCCCOC(=O)N1CC2(CC(n3nc(-c4ccc5nnccc5c4)c(-c4c(Cl)c(C)cc5c4cnn5C4CCCCO4)c3C)C2)C1.

What is the InChIKey of butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is NAJQCYJAAPYNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN7O3/c1-4-5-13-47-35(45)42-20-36(21-42)17-26(18-36)43-23(3)31(34(41-43)25-9-10-28-24(16-25)11-12-38-40-28)32-27-19-39-44(30-8-6-7-14-46-30)29(27)15-22(2)33(32)37/h9-12,15-16,19,26,30H,4-8,13-14,17-18,20-21H2,1-3H3.

What are the key properties of butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 654.22 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175807253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).