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

C38H50N10O5 — CID 135388726

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(C8COC8)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H50N10O5/c1-24-33(43-36(49)53-37(2,3)4)38(23-52-24)12-15-45(16-13-38)30-19-39-32-34(42-30)48(31-9-5-6-17-51-31)44-35(32)46-14-7-8-28-29(46)11-10-27(41-28)25-18-40-47(20-25)26-21-50-22-26/h10-11,18-20,24,26,31,33H,5-9,12-17,21-23H2,1-4H3,(H,43,49)/t24-,31?,33+/m0/s1
InChIKeySWCDVSXUISPGMJ-OHEZMNGQSA-N
MW726.88 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135388726) has the molecular formula C38H50N10O5 and a molecular weight of 726.88 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135388726
Molecular FormulaC38H50N10O5
Molecular Weight726.88 g/mol
Exact Mass726.40
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(C8COC8)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H50N10O5/c1-24-33(43-36(49)53-37(2,3)4)38(23-52-24)12-15-45(16-13-38)30-19-39-32-34(42-30)48(31-9-5-6-17-51-31)44-35(32)46-14-7-8-28-29(46)11-10-27(41-28)25-18-40-47(20-25)26-21-50-22-26/h10-11,18-20,24,26,31,33H,5-9,12-17,21-23H2,1-4H3,(H,43,49)/t24-,31?,33+/m0/s1
InChIKeySWCDVSXUISPGMJ-OHEZMNGQSA-N
XLogP5.34
TPSA146.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135388726) is tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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(N5CCCc6nc(-c7cnn(C8COC8)c7)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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is SWCDVSXUISPGMJ-OHEZMNGQSA-N. The full InChI is InChI=1S/C38H50N10O5/c1-24-33(43-36(49)53-37(2,3)4)38(23-52-24)12-15-45(16-13-38)30-19-39-32-34(42-30)48(31-9-5-6-17-51-31)44-35(32)46-14-7-8-28-29(46)11-10-27(41-28)25-18-40-47(20-25)26-21-50-22-26/h10-11,18-20,24,26,31,33H,5-9,12-17,21-23H2,1-4H3,(H,43,49)/t24-,31?,33+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 726.88 g/mol, XLogP of 5.34, 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-[1-(oxan-2-yl)-3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135388726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).