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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C21H23IN6O2S — CID 166885194

About 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166885194) has the molecular formula C21H23IN6O2S and a molecular weight of 550.43 g/mol. Its IUPAC name is 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166885194
• Molecular Formula: C21H23IN6O2S
• Molecular Weight: 550.43 g/mol
• Exact Mass: 550.06
• IUPAC Name: 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CC1(C)c2cccc3c2[C@@H](NS1=O)C1(CCN(c2nc4n[nH]c(I)c4c(=O)[nH]2)CC1)C3
• InChI: InChI=1S/C21H23IN6O2S/c1-20(2)12-5-3-4-11-10-21(15(13(11)12)27-31(20)30)6-8-28(9-7-21)19-23-17-14(18(29)24-19)16(22)25-26-17/h3-5,15,27H,6-10H2,1-2H3,(H2,23,24,25,26,29)/t15-,31?/m1/s1
• InChIKey: ILKBPJSAEOXMTC-ABLSDCBGSA-N
• XLogP: 2.64
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166885194) is 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)c2cccc3c2[C@@H](NS1=O)C1(CCN(c2nc4n[nH]c(I)c4c(=O)[nH]2)CC1)C3.

What is the InChIKey of 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is ILKBPJSAEOXMTC-ABLSDCBGSA-N. The full InChI is InChI=1S/C21H23IN6O2S/c1-20(2)12-5-3-4-11-10-21(15(13(11)12)27-31(20)30)6-8-28(9-7-21)19-23-17-14(18(29)24-19)16(22)25-26-17/h3-5,15,27H,6-10H2,1-2H3,(H2,23,24,25,26,29)/t15-,31?/m1/s1.

What are the key properties of 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 550.43 g/mol, XLogP of 2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166885194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).