tert-butyl N-[(1S)-1'-[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

C40H48N10O3 — CID 139512257

IUPACtert-butyl N-[(1S)-1'-[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
SMILESCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1
InChIInChI=1S/C40H48N10O3/c1-39(2,3)53-38(51)45-35-28-11-6-5-10-26(28)22-40(35)16-19-48(20-17-40)32-24-41-34-36(44-32)50(33-13-7-8-21-52-33)46-37(34)49-18-9-12-30-31(49)15-14-29(43-30)27-23-42-47(4)25-27/h5-6,10-11,14-15,23-25,33,35H,7-9,12-13,16-22H2,1-4H3,(H,45,51)/t33?,35-/m1/s1
InChIKeyALNHFIPADNBQIV-PWXSHKNQSA-N
MW716.89 g/mol
LogP6.81
Rot. Bonds5

About tert-butyl N-[(1S)-1'-[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'-[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 139512257) has the molecular formula C40H48N10O3 and a molecular weight of 716.89 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[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'-[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 CID139512257
Molecular FormulaC40H48N10O3
Molecular Weight716.89 g/mol
Exact Mass716.39
IUPAC Nametert-butyl N-[(1S)-1'-[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
SMILESCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1
InChIInChI=1S/C40H48N10O3/c1-39(2,3)53-38(51)45-35-28-11-6-5-10-26(28)22-40(35)16-19-48(20-17-40)32-24-41-34-36(44-32)50(33-13-7-8-21-52-33)46-37(34)49-18-9-12-30-31(49)15-14-29(43-30)27-23-42-47(4)25-27/h5-6,10-11,14-15,23-25,33,35H,7-9,12-13,16-22H2,1-4H3,(H,45,51)/t33?,35-/m1/s1
InChIKeyALNHFIPADNBQIV-PWXSHKNQSA-N
XLogP6.81
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(1S)-1'-[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'-[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'-[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 139512257) is tert-butyl N-[(1S)-1'-[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'-[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'-[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 Cn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1'-[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 ALNHFIPADNBQIV-PWXSHKNQSA-N. The full InChI is InChI=1S/C40H48N10O3/c1-39(2,3)53-38(51)45-35-28-11-6-5-10-26(28)22-40(35)16-19-48(20-17-40)32-24-41-34-36(44-32)50(33-13-7-8-21-52-33)46-37(34)49-18-9-12-30-31(49)15-14-29(43-30)27-23-42-47(4)25-27/h5-6,10-11,14-15,23-25,33,35H,7-9,12-13,16-22H2,1-4H3,(H,45,51)/t33?,35-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[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'-[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 716.89 g/mol, XLogP of 6.81, 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'-[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 139512257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).