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

C30H27ClN6O — CID 166026463

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-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-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166026463) has the molecular formula C30H27ClN6O and a molecular weight of 523.04 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-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-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166026463
• Molecular Formula: C30H27ClN6O
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-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(-c4ccc5cnccc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C30H27ClN6O/c1-4-25(38)36-15-30(16-36)11-22(12-30)37-18(3)26(27-23-14-33-34-24(23)9-17(2)28(27)31)29(35-37)20-5-6-21-13-32-8-7-19(21)10-20/h4-10,13-14,22H,1,11-12,15-16H2,2-3H3,(H,33,34)
• InChIKey: UCEIQLBIPPUMHI-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-isoquinolin-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-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166026463) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-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-isoquinolin-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-isoquinolin-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(-c4ccc5cnccc5c4)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-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is UCEIQLBIPPUMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O/c1-4-25(38)36-15-30(16-36)11-22(12-30)37-18(3)26(27-23-14-33-34-24(23)9-17(2)28(27)31)29(35-37)20-5-6-21-13-32-8-7-19(21)10-20/h4-10,13-14,22H,1,11-12,15-16H2,2-3H3,(H,33,34).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-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-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 523.04 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166026463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).