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

C31H40ClN7O2 — CID 166542866

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166542866) has the molecular formula C31H40ClN7O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166542866
• Molecular Formula: C31H40ClN7O2
• Molecular Weight: 578.16 g/mol
• Exact Mass: 577.29
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(N4CCN(C5CCOCC5)CC4C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C31H40ClN7O2/c1-5-26(40)37-17-31(18-37)13-23(14-31)39-21(4)27(28-24-15-33-34-25(24)12-19(2)29(28)32)30(35-39)38-9-8-36(16-20(38)3)22-6-10-41-11-7-22/h5,12,15,20,22-23H,1,6-11,13-14,16-18H2,2-4H3,(H,33,34)
• InChIKey: YTXPTHRKSCSSST-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 82.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	4.74
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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166542866) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(N4CCN(C5CCOCC5)CC4C)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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is YTXPTHRKSCSSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O2/c1-5-26(40)37-17-31(18-37)13-23(14-31)39-21(4)27(28-24-15-33-34-25(24)12-19(2)29(28)32)30(35-39)38-9-8-36(16-20(38)3)22-6-10-41-11-7-22/h5,12,15,20,22-23H,1,6-11,13-14,16-18H2,2-4H3,(H,33,34).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 578.16 g/mol, XLogP of 4.74, 5 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)-5-methyl-3-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).