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

C40H47BrN10O3 — CID 155774219

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

tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774219) has the molecular formula C40H47BrN10O3 and a molecular weight of 795.79 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 155774219
• Molecular Formula: C40H47BrN10O3
• Molecular Weight: 795.79 g/mol
• Exact Mass: 794.30
• IUPAC Name: tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: Cn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC(=O)OC(C)(C)C)c(Br)nc23)cn1
• InChI: InChI=1S/C40H47BrN10O3/c1-39(2,3)54-38(52)45-33-27-11-6-5-10-25(27)22-40(33)16-19-49(20-17-40)37-34(41)44-32-35(46-37)51(31-13-7-8-21-53-31)47-36(32)50-18-9-12-29-30(50)15-14-28(43-29)26-23-42-48(4)24-26/h5-6,10-11,14-15,23-24,31,33H,7-9,12-13,16-22H2,1-4H3,(H,45,52)/t31?,33-/m1/s1
• InChIKey: HGWJDHHLBJAGGV-NFCCVXSLSA-N
• XLogP: 7.58
• TPSA: 128.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.79
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774219) is tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-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'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is Cn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC(=O)OC(C)(C)C)c(Br)nc23)cn1.

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

The InChIKey is HGWJDHHLBJAGGV-NFCCVXSLSA-N. The full InChI is InChI=1S/C40H47BrN10O3/c1-39(2,3)54-38(52)45-33-27-11-6-5-10-25(27)22-40(33)16-19-49(20-17-40)37-34(41)44-32-35(46-37)51(31-13-7-8-21-53-31)47-36(32)50-18-9-12-29-30(50)15-14-28(43-29)26-23-42-48(4)24-26/h5-6,10-11,14-15,23-24,31,33H,7-9,12-13,16-22H2,1-4H3,(H,45,52)/t31?,33-/m1/s1.

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

tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 795.79 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[5-bromo-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).