[3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate

C32H42N6O5 — CID 155774145

About [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate

[3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate (PubChem CID 155774145) has the molecular formula C32H42N6O5 and a molecular weight of 590.73 g/mol. Its IUPAC name is [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate
• PubChem CID: 155774145
• Molecular Formula: C32H42N6O5
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.32
• IUPAC Name: [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate
• SMILES: CC(=O)OCc1nc2c(C)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N6O5/c1-20-26-29(38(36-20)25-12-8-9-17-41-25)35-28(24(33-26)19-42-21(2)39)37-15-13-32(14-16-37)18-22-10-6-7-11-23(22)27(32)34-30(40)43-31(3,4)5/h6-7,10-11,25,27H,8-9,12-19H2,1-5H3,(H,34,40)/t25?,27-/m1/s1
• InChIKey: HOBOMXRDFMXDJL-ZCJYOONXSA-N
• XLogP: 5.31
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

The IUPAC name of [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate (CID 155774145) is [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate.

What is the SMILES notation for [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

The canonical SMILES for [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate is CC(=O)OCc1nc2c(C)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

The InChIKey is HOBOMXRDFMXDJL-ZCJYOONXSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-20-26-29(38(36-20)25-12-8-9-17-41-25)35-28(24(33-26)19-42-21(2)39)37-15-13-32(14-16-37)18-22-10-6-7-11-23(22)27(32)34-30(40)43-31(3,4)5/h6-7,10-11,25,27H,8-9,12-19H2,1-5H3,(H,34,40)/t25?,27-/m1/s1.

What are the key properties of [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

[3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate has a molecular weight of 590.73 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate is sourced from PubChem (CID 155774145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).