6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne

C48H62N14O2 — CID 162137904

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne (PubChem CID 162137904) has the molecular formula C48H62N14O2 and a molecular weight of 867.12 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
• PubChem CID: 162137904
• Molecular Formula: C48H62N14O2
• Molecular Weight: 867.12 g/mol
• Exact Mass: 866.52
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2[nH]nc(N3CCCCC3)c2c1=O.[H]/N=N/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H31N7O.C24H6.HN7O.12H2/c1-29-22(32)18-20(27-28-21(18)30-11-5-2-6-12-30)26-23(29)31-13-9-24(10-14-31)15-16-7-3-4-8-17(16)19(24)25;1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8;;;;;;;;;;;;/h3-4,7-8,19H,2,5-6,9-15,25H2,1H3,(H,27,28);1-2H3;1H;12*1H/b;;2-1+,4-3+,6-5+;;;;;;;;;;;;/t19-;;;;;;;;;;;;;;/m1............../s1
• InChIKey: ZJNNMAKIAKWOOK-FMLOFQKUSA-N
• XLogP: 7.94
• TPSA: 211.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.12
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne (CID 162137904) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne.

What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cn1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2[nH]nc(N3CCCCC3)c2c1=O.[H]/N=N/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

The InChIKey is ZJNNMAKIAKWOOK-FMLOFQKUSA-N. The full InChI is InChI=1S/C24H31N7O.C24H6.HN7O.12H2/c1-29-22(32)18-20(27-28-21(18)30-11-5-2-6-12-30)26-23(29)31-13-9-24(10-14-31)15-16-7-3-4-8-17(16)19(24)25;1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8;;;;;;;;;;;;/h3-4,7-8,19H,2,5-6,9-15,25H2,1H3,(H,27,28);1-2H3;1H;12*1H/b;;2-1+,4-3+,6-5+;;;;;;;;;;;;/t19-;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne has a molecular weight of 867.12 g/mol, XLogP of 7.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-piperidin-1-yl-1H-pyrazolo[5,4-d]pyrimidin-4-one;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne is sourced from PubChem (CID 162137904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).