tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C40H56ClN7O4 — CID 166542949

About tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166542949) has the molecular formula C40H56ClN7O4 and a molecular weight of 734.39 g/mol. Its IUPAC name is tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 166542949
• Molecular Formula: C40H56ClN7O4
• Molecular Weight: 734.39 g/mol
• Exact Mass: 733.41
• IUPAC Name: tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2c(N3CCN(C4CCOCC4)CC34CCC4)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl
• InChI: InChI=1S/C40H56ClN7O4/c1-26-19-31-30(22-42-48(31)32-9-6-7-16-51-32)34(35(26)41)33-27(2)47(29-20-39(21-29)23-45(24-39)37(49)52-38(3,4)5)43-36(33)46-15-14-44(25-40(46)12-8-13-40)28-10-17-50-18-11-28/h19,22,28-29,32H,6-18,20-21,23-25H2,1-5H3
• InChIKey: VVELBQWANBAEJR-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 90.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.39
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166542949) is tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(-c2c(N3CCN(C4CCOCC4)CC34CCC4)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl.

What is the InChIKey of tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is VVELBQWANBAEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56ClN7O4/c1-26-19-31-30(22-42-48(31)32-9-6-7-16-51-32)34(35(26)41)33-27(2)47(29-20-39(21-29)23-45(24-39)37(49)52-38(3,4)5)43-36(33)46-15-14-44(25-40(46)12-8-13-40)28-10-17-50-18-11-28/h19,22,28-29,32H,6-18,20-21,23-25H2,1-5H3.

What are the key properties of tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 734.39 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166542949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).