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

C38H47FN8O4 — CID 155774376

About tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774376) has the molecular formula C38H47FN8O4 and a molecular weight of 698.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 155774376
• Molecular Formula: C38H47FN8O4
• Molecular Weight: 698.84 g/mol
• Exact Mass: 698.37
• IUPAC Name: tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1cc(F)ccc1[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H47FN8O4/c1-23-32(45-18-14-38(15-19-45)22-24-21-25(39)11-12-26(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-27-28(46)13-17-44(5)35(27)48/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49)/t29?,31-/m1/s1
• InChIKey: LDZZAXXIHVYEPE-ZGVDRVBQSA-N
• XLogP: 6.16
• TPSA: 119.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.84
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774376) is tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1cc(F)ccc1[C@H]2NC(=O)OC(C)(C)C.

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

The InChIKey is LDZZAXXIHVYEPE-ZGVDRVBQSA-N. The full InChI is InChI=1S/C38H47FN8O4/c1-23-32(45-18-14-38(15-19-45)22-24-21-25(39)11-12-26(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-27-28(46)13-17-44(5)35(27)48/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49)/t29?,31-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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 698.84 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-5-fluoro-1'-[5-methyl-3-(6-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-1-yl)-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 155774376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).