1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C31H38ClN7O2 — CID 166543094

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543094) has the molecular formula C31H38ClN7O2 and a molecular weight of 576.15 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166543094
• Molecular Formula: C31H38ClN7O2
• Molecular Weight: 576.15 g/mol
• Exact Mass: 575.28
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(N4CCN(C5COC5)CC45CCC5)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C31H38ClN7O2/c1-4-25(40)37-16-30(17-37)11-21(12-30)39-20(3)26(27-23-13-33-34-24(23)10-19(2)28(27)32)29(35-39)38-9-8-36(22-14-41-15-22)18-31(38)6-5-7-31/h4,10,13,21-22H,1,5-9,11-12,14-18H2,2-3H3,(H,33,34)
• InChIKey: QYFPDSCOLABDJP-UHFFFAOYSA-N
• XLogP: 4.49
• 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	576.15
LogP ≤ 5	4.49
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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543094) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(N4CCN(C5COC5)CC45CCC5)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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is QYFPDSCOLABDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O2/c1-4-25(40)37-16-30(17-37)11-21(12-30)39-20(3)26(27-23-13-33-34-24(23)10-19(2)28(27)32)29(35-39)38-9-8-36(22-14-41-15-22)18-31(38)6-5-7-31/h4,10,13,21-22H,1,5-9,11-12,14-18H2,2-3H3,(H,33,34).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 576.15 g/mol, XLogP of 4.49, 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-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).