tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C38H46N8O3 — CID 155774185

About tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774185) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 155774185
• Molecular Formula: C38H46N8O3
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.37
• IUPAC Name: tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: C=Cc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H46N8O3/c1-5-27-33(44-21-17-38(18-22-44)24-25-12-6-7-13-26(25)32(38)41-36(47)49-37(2,3)4)42-34-31(40-27)35(43-46(34)30-16-8-9-23-48-30)45-20-11-14-28-29(45)15-10-19-39-28/h5-7,10,12-13,15,19,30,32H,1,8-9,11,14,16-18,20-24H2,2-4H3,(H,41,47)/t30?,32-/m1/s1
• InChIKey: OMFFGUKOHLXIDT-BDJZEIKTSA-N
• XLogP: 7.06
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774185) is tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is C=Cc1nc2c(N3CCCc4ncccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The InChIKey is OMFFGUKOHLXIDT-BDJZEIKTSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-5-27-33(44-21-17-38(18-22-44)24-25-12-6-7-13-26(25)32(38)41-36(47)49-37(2,3)4)42-34-31(40-27)35(43-46(34)30-16-8-9-23-48-30)45-20-11-14-28-29(45)15-10-19-39-28/h5-7,10,12-13,15,19,30,32H,1,8-9,11,14,16-18,20-24H2,2-4H3,(H,41,47)/t30?,32-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 662.84 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).