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

C27H28N6O3 — CID 166823449

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823449) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxy-2-methoxyphenyl)ethenyl]-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-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166823449
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: C=C(c1cccc(O)c1OC)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C27H28N6O3/c1-15(17-8-5-9-19(34)22(17)36-2)21-20-24(32-31-21)29-26(30-25(20)35)33-12-10-27(11-13-33)14-16-6-3-4-7-18(16)23(27)28/h3-9,23,34H,1,10-14,28H2,2H3,(H2,29,30,31,32,35)/t23-/m1/s1
• InChIKey: FCTLHQJLIVEOIP-HSZRJFAPSA-N
• XLogP: 3.26
• TPSA: 133.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.26
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-(3-hydroxy-2-methoxyphenyl)ethenyl]-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-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823449) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxy-2-methoxyphenyl)ethenyl]-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-(3-hydroxy-2-methoxyphenyl)ethenyl]-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-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cccc(O)c1OC)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

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

The InChIKey is FCTLHQJLIVEOIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-15(17-8-5-9-19(34)22(17)36-2)21-20-24(32-31-21)29-26(30-25(20)35)33-12-10-27(11-13-33)14-16-6-3-4-7-18(16)23(27)28/h3-9,23,34H,1,10-14,28H2,2H3,(H2,29,30,31,32,35)/t23-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 484.56 g/mol, XLogP of 3.26, 4 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-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).