6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C32H36N6O2 — CID 166523309

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523309) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-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-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523309
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: COc1ccccc1C1(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)CC12CCCC2
• InChI: InChI=1S/C32H36N6O2/c1-40-23-11-5-4-10-22(23)32(19-31(32)12-6-7-13-31)26-24-27(37-36-26)34-29(35-28(24)39)38-16-14-30(15-17-38)18-20-8-2-3-9-21(20)25(30)33/h2-5,8-11,25H,6-7,12-19,33H2,1H3,(H2,34,35,36,37,39)/t25-,32?/m1/s1
• InChIKey: KEQOOYVEAJRELH-LYYPKXFYSA-N
• XLogP: 4.75
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-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-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523309) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-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-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-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-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is COc1ccccc1C1(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)CC12CCCC2.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is KEQOOYVEAJRELH-LYYPKXFYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-40-23-11-5-4-10-22(23)32(19-31(32)12-6-7-13-31)26-24-27(37-36-26)34-29(35-28(24)39)38-16-14-30(15-17-38)18-20-8-2-3-9-21(20)25(30)33/h2-5,8-11,25H,6-7,12-19,33H2,1H3,(H2,34,35,36,37,39)/t25-,32?/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 536.68 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-[2-(2-methoxyphenyl)spiro[2.4]heptan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).