tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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

C37H52N10O5 — CID 135388031

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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(N5CCCc6nc(N7CCN(C)C(=O)C7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H52N10O5/c1-24-32(41-35(49)52-36(2,3)4)37(23-51-24)13-16-44(17-14-37)28-21-38-31-33(40-28)47(30-10-6-7-20-50-30)42-34(31)46-15-8-9-25-26(46)11-12-27(39-25)45-19-18-43(5)29(48)22-45/h11-12,21,24,30,32H,6-10,13-20,22-23H2,1-5H3,(H,41,49)/t24-,30?,32+/m0/s1
InChIKeyXRCZJLXXBYLIDX-GKIFFHSXSA-N
MW716.89 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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 135388031) has the molecular formula C37H52N10O5 and a molecular weight of 716.89 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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 CID135388031
Molecular FormulaC37H52N10O5
Molecular Weight716.89 g/mol
Exact Mass716.41
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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(N5CCCc6nc(N7CCN(C)C(=O)C7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H52N10O5/c1-24-32(41-35(49)52-36(2,3)4)37(23-51-24)13-16-44(17-14-37)28-21-38-31-33(40-28)47(30-10-6-7-20-50-30)42-34(31)46-15-8-9-25-26(46)11-12-27(39-25)45-19-18-43(5)29(48)22-45/h11-12,21,24,30,32H,6-10,13-20,22-23H2,1-5H3,(H,41,49)/t24-,30?,32+/m0/s1
InChIKeyXRCZJLXXBYLIDX-GKIFFHSXSA-N
XLogP4.18
TPSA143.31 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.89
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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 135388031) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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(N5CCCc6nc(N7CCN(C)C(=O)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-[3-[6-(4-methyl-3-oxopiperazin-1-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 XRCZJLXXBYLIDX-GKIFFHSXSA-N. The full InChI is InChI=1S/C37H52N10O5/c1-24-32(41-35(49)52-36(2,3)4)37(23-51-24)13-16-44(17-14-37)28-21-38-31-33(40-28)47(30-10-6-7-20-50-30)42-34(31)46-15-8-9-25-26(46)11-12-27(39-25)45-19-18-43(5)29(48)22-45/h11-12,21,24,30,32H,6-10,13-20,22-23H2,1-5H3,(H,41,49)/t24-,30?,32+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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-[6-(4-methyl-3-oxopiperazin-1-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 716.89 g/mol, XLogP of 4.18, 5 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)-3-methyl-8-[3-[6-(4-methyl-3-oxopiperazin-1-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 135388031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).