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

C41H50N10O3 — CID 155774139

IUPACtert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCc1nc2c(N3CCCc4nc(-c5cnn(C)c5)ccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C41H50N10O3/c1-26-36(49-20-17-41(18-21-49)23-27-11-6-7-12-29(27)35(41)45-39(52)54-40(2,3)4)46-37-34(43-26)38(47-51(37)33-14-8-9-22-53-33)50-19-10-13-31-32(50)16-15-30(44-31)28-24-42-48(5)25-28/h6-7,11-12,15-16,24-25,33,35H,8-10,13-14,17-23H2,1-5H3,(H,45,52)/t33?,35-/m1/s1
InChIKeyZAYGATVZDOXYHB-PWXSHKNQSA-N
MW730.92 g/mol
LogP7.12
Rot. Bonds5

About tert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 155774139) has the molecular formula C41H50N10O3 and a molecular weight of 730.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 Nametert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 CID155774139
Molecular FormulaC41H50N10O3
Molecular Weight730.92 g/mol
Exact Mass730.41
IUPAC Nametert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCc1nc2c(N3CCCc4nc(-c5cnn(C)c5)ccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C41H50N10O3/c1-26-36(49-20-17-41(18-21-49)23-27-11-6-7-12-29(27)35(41)45-39(52)54-40(2,3)4)46-37-34(43-26)38(47-51(37)33-14-8-9-22-53-33)50-19-10-13-31-32(50)16-15-30(44-31)28-24-42-48(5)25-28/h6-7,11-12,15-16,24-25,33,35H,8-10,13-14,17-23H2,1-5H3,(H,45,52)/t33?,35-/m1/s1
InChIKeyZAYGATVZDOXYHB-PWXSHKNQSA-N
XLogP7.12
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 155774139) is tert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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(N3CCCc4nc(-c5cnn(C)c5)ccc43)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 ZAYGATVZDOXYHB-PWXSHKNQSA-N. The full InChI is InChI=1S/C41H50N10O3/c1-26-36(49-20-17-41(18-21-49)23-27-11-6-7-12-29(27)35(41)45-39(52)54-40(2,3)4)46-37-34(43-26)38(47-51(37)33-14-8-9-22-53-33)50-19-10-13-31-32(50)16-15-30(44-31)28-24-42-48(5)25-28/h6-7,11-12,15-16,24-25,33,35H,8-10,13-14,17-23H2,1-5H3,(H,45,52)/t33?,35-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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)-1'-[5-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 730.92 g/mol, XLogP of 7.12, 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-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-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 155774139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).