6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C26H25N7O3S — CID 166523221

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523221) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523221
• Molecular Formula: C26H25N7O3S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.17
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CNS(=O)(=O)c5ccccc54)c3c(=O)[nH]1)CC2
• InChI: InChI=1S/C26H25N7O3S/c27-22-16-6-2-1-5-15(16)13-26(22)9-11-33(12-10-26)25-29-23-20(24(34)30-25)21(31-32-23)18-14-28-37(35,36)19-8-4-3-7-17(18)19/h1-8,14,22,28H,9-13,27H2,(H2,29,30,31,32,34)/t22-/m1/s1
• InChIKey: GKXOEVSVBQCFKX-JOCHJYFZSA-N
• XLogP: 2.17
• TPSA: 149.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523221) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CNS(=O)(=O)c5ccccc54)c3c(=O)[nH]1)CC2.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is GKXOEVSVBQCFKX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25N7O3S/c27-22-16-6-2-1-5-15(16)13-26(22)9-11-33(12-10-26)25-29-23-20(24(34)30-25)21(31-32-23)18-14-28-37(35,36)19-8-4-3-7-17(18)19/h1-8,14,22,28H,9-13,27H2,(H2,29,30,31,32,34)/t22-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 515.60 g/mol, XLogP of 2.17, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1,1-dioxo-2H-1λ6,2-benzothiazin-4-yl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).