3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C32H34N6O2S — CID 166885199

About 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166885199) has the molecular formula C32H34N6O2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166885199
• Molecular Formula: C32H34N6O2S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.25
• IUPAC Name: 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4cccc6c4[C@H]5NS(=O)C6(C)C)[nH]c(=O)c23)c2ccccc21
• InChI: InChI=1S/C32H34N6O2S/c1-30(2)17-20(19-9-5-6-10-21(19)30)25-24-27(36-35-25)33-29(34-28(24)39)38-14-12-32(13-15-38)16-18-8-7-11-22-23(18)26(32)37-41(40)31(22,3)4/h5-11,17,26,37H,12-16H2,1-4H3,(H2,33,34,35,36,39)/t26-,41?/m1/s1
• InChIKey: WLEBANUEBRSCEQ-VUCMSXJASA-N
• XLogP: 4.76
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166885199) is 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4cccc6c4[C@H]5NS(=O)C6(C)C)[nH]c(=O)c23)c2ccccc21.

What is the InChIKey of 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is WLEBANUEBRSCEQ-VUCMSXJASA-N. The full InChI is InChI=1S/C32H34N6O2S/c1-30(2)17-20(19-9-5-6-10-21(19)30)25-24-27(36-35-25)33-29(34-28(24)39)38-14-12-32(13-15-38)16-18-8-7-11-22-23(18)26(32)37-41(40)31(22,3)4/h5-11,17,26,37H,12-16H2,1-4H3,(H2,33,34,35,36,39)/t26-,41?/m1/s1.

What are the key properties of 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 566.73 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylinden-1-yl)-6-[(4S)-7,7-dimethyl-6-oxospiro[6λ4-thia-5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166885199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).