tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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

C37H50N10O4 — CID 135388494

IUPACtert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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
SMILESCCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1
InChIInChI=1S/C37H50N10O4/c1-6-45-22-25(20-39-45)26-12-13-28-27(40-26)10-9-16-46(28)34-31-33(47(43-34)30-11-7-8-19-49-30)41-29(21-38-31)44-17-14-37(15-18-44)23-50-24(2)32(37)42-35(48)51-36(3,4)5/h12-13,20-22,24,30,32H,6-11,14-19,23H2,1-5H3,(H,42,48)/t24-,30?,32+/m0/s1
InChIKeyPFCVKODFKBUESP-GKIFFHSXSA-N
MW698.87 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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 135388494) has the molecular formula C37H50N10O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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 CID135388494
Molecular FormulaC37H50N10O4
Molecular Weight698.87 g/mol
Exact Mass698.40
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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
SMILESCCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1
InChIInChI=1S/C37H50N10O4/c1-6-45-22-25(20-39-45)26-12-13-28-27(40-26)10-9-16-46(28)34-31-33(47(43-34)30-11-7-8-19-49-30)41-29(21-38-31)44-17-14-37(15-18-44)23-50-24(2)32(37)42-35(48)51-36(3,4)5/h12-13,20-22,24,30,32H,6-11,14-19,23H2,1-5H3,(H,42,48)/t24-,30?,32+/m0/s1
InChIKeyPFCVKODFKBUESP-GKIFFHSXSA-N
XLogP5.79
TPSA137.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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 135388494) is tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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 CCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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 PFCVKODFKBUESP-GKIFFHSXSA-N. The full InChI is InChI=1S/C37H50N10O4/c1-6-45-22-25(20-39-45)26-12-13-28-27(40-26)10-9-16-46(28)34-31-33(47(43-34)30-11-7-8-19-49-30)41-29(21-38-31)44-17-14-37(15-18-44)23-50-24(2)32(37)42-35(48)51-36(3,4)5/h12-13,20-22,24,30,32H,6-11,14-19,23H2,1-5H3,(H,42,48)/t24-,30?,32+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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-[6-(1-ethylpyrazol-4-yl)-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 698.87 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-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 135388494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).