1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C29H26ClN7O — CID 156501354

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156501354) has the molecular formula C29H26ClN7O and a molecular weight of 524.03 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156501354
• Molecular Formula: C29H26ClN7O
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nnccc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C29H26ClN7O/c1-4-24(38)36-14-29(15-36)11-20(12-29)37-17(3)25(26-21-13-32-34-23(21)9-16(2)27(26)30)28(35-37)19-5-6-22-18(10-19)7-8-31-33-22/h4-10,13,20H,1,11-12,14-15H2,2-3H3,(H,32,34)
• InChIKey: UTUSCRAKRIGLPT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156501354) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nnccc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is UTUSCRAKRIGLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O/c1-4-24(38)36-14-29(15-36)11-20(12-29)37-17(3)25(26-21-13-32-34-23(21)9-16(2)27(26)30)28(35-37)19-5-6-22-18(10-19)7-8-31-33-22/h4-10,13,20H,1,11-12,14-15H2,2-3H3,(H,32,34).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 524.03 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-cinnolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).