tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C33H45FN8O4 — CID 146641623

IUPACtert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c2cc(F)cnc21
InChIInChI=1S/C33H45FN8O4/c1-20-9-12-41(23-16-22(34)17-35-26(20)23)30-27-29(42(39-30)25-8-6-7-15-44-25)37-24(18-36-27)40-13-10-33(11-14-40)19-45-21(2)28(33)38-31(43)46-32(3,4)5/h16-18,20-21,25,28H,6-15,19H2,1-5H3,(H,38,43)/t20-,21+,25?,28-/m1/s1
InChIKeySTYHSDBMDYGEEK-RGOMDKEJSA-N
MW636.77 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 146641623) has the molecular formula C33H45FN8O4 and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID146641623
Molecular FormulaC33H45FN8O4
Molecular Weight636.77 g/mol
Exact Mass636.35
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c2cc(F)cnc21
InChIInChI=1S/C33H45FN8O4/c1-20-9-12-41(23-16-22(34)17-35-26(20)23)30-27-29(42(39-30)25-8-6-7-15-44-25)37-24(18-36-27)40-13-10-33(11-14-40)19-45-21(2)28(33)38-31(43)46-32(3,4)5/h16-18,20-21,25,28H,6-15,19H2,1-5H3,(H,38,43)/t20-,21+,25?,28-/m1/s1
InChIKeySTYHSDBMDYGEEK-RGOMDKEJSA-N
XLogP5.60
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-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)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 146641623) is tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c2cc(F)cnc21.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is STYHSDBMDYGEEK-RGOMDKEJSA-N. The full InChI is InChI=1S/C33H45FN8O4/c1-20-9-12-41(23-16-22(34)17-35-26(20)23)30-27-29(42(39-30)25-8-6-7-15-44-25)37-24(18-36-27)40-13-10-33(11-14-40)19-45-21(2)28(33)38-31(43)46-32(3,4)5/h16-18,20-21,25,28H,6-15,19H2,1-5H3,(H,38,43)/t20-,21+,25?,28-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 636.77 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 146641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).