tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C41H56N10O5 — CID 142484638

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7ccnn7C7CCCCO7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N10O5/c1-26-15-19-49(30-13-12-28(44-34(26)30)29-14-18-43-50(29)32-10-6-8-22-53-32)38-35-37(51(47-38)33-11-7-9-23-54-33)45-31(24-42-35)48-20-16-41(17-21-48)25-55-27(2)36(41)46-39(52)56-40(3,4)5/h12-14,18,24,26-27,32-33,36H,6-11,15-17,19-23,25H2,1-5H3,(H,46,52)/t26-,27-,32?,33?,36+/m0/s1
InChIKeyVBNZPKZNPCFVED-VDLKFMIESA-N
MW768.96 g/mol
LogP7.03
Rot. Bonds6

About tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 142484638) has the molecular formula C41H56N10O5 and a molecular weight of 768.96 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID142484638
Molecular FormulaC41H56N10O5
Molecular Weight768.96 g/mol
Exact Mass768.44
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7ccnn7C7CCCCO7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N10O5/c1-26-15-19-49(30-13-12-28(44-34(26)30)29-14-18-43-50(29)32-10-6-8-22-53-32)38-35-37(51(47-38)33-11-7-9-23-54-33)45-31(24-42-35)48-20-16-41(17-21-48)25-55-27(2)36(41)46-39(52)56-40(3,4)5/h12-14,18,24,26-27,32-33,36H,6-11,15-17,19-23,25H2,1-5H3,(H,46,52)/t26-,27-,32?,33?,36+/m0/s1
InChIKeyVBNZPKZNPCFVED-VDLKFMIESA-N
XLogP7.03
TPSA146.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 142484638) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7ccnn7C7CCCCO7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is VBNZPKZNPCFVED-VDLKFMIESA-N. The full InChI is InChI=1S/C41H56N10O5/c1-26-15-19-49(30-13-12-28(44-34(26)30)29-14-18-43-50(29)32-10-6-8-22-53-32)38-35-37(51(47-38)33-11-7-9-23-54-33)45-31(24-42-35)48-20-16-41(17-21-48)25-55-27(2)36(41)46-39(52)56-40(3,4)5/h12-14,18,24,26-27,32-33,36H,6-11,15-17,19-23,25H2,1-5H3,(H,46,52)/t26-,27-,32?,33?,36+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 768.96 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 142484638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).