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

C32H35ClN8O — CID 166026507

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-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-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166026507) has the molecular formula C32H35ClN8O and a molecular weight of 583.14 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-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-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166026507
• Molecular Formula: C32H35ClN8O
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.26
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN(C)C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C32H35ClN8O/c1-6-27(42)39-17-32(18-39)13-23(14-32)41-20(3)28(29-24-16-34-36-25(24)11-19(2)30(29)33)31(37-41)21-7-8-26-22(12-21)15-35-40(26)10-9-38(4)5/h6-8,11-12,15-16,23H,1,9-10,13-14,17-18H2,2-5H3,(H,34,36)
• InChIKey: OAQUOYUTTVTTQF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 87.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-[2-(dimethylamino)ethyl]indazol-5-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-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166026507) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-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-[1-[2-(dimethylamino)ethyl]indazol-5-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-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN(C)C)c4)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-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is OAQUOYUTTVTTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O/c1-6-27(42)39-17-32(18-39)13-23(14-32)41-20(3)28(29-24-16-34-36-25(24)11-19(2)30(29)33)31(37-41)21-7-8-26-22(12-21)15-35-40(26)10-9-38(4)5/h6-8,11-12,15-16,23H,1,9-10,13-14,17-18H2,2-5H3,(H,34,36).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-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-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 583.14 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166026507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).