tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate

C37H51BrN8O6 — CID 135387930

IUPACtert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(Br)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H51BrN8O6/c1-23-30(41-33(47)51-35(2,3)4)37(22-50-23)13-15-43(16-14-37)27-21-39-29-31(40-27)46(28-10-8-9-19-49-28)42-32(29)44-17-18-45(34(48)52-36(5,6)7)26-20-24(38)11-12-25(26)44/h11-12,20-21,23,28,30H,8-10,13-19,22H2,1-7H3,(H,41,47)/t23-,28?,30+/m0/s1
InChIKeySRXFXTUTZASQPK-YEDWXZNVSA-N
MW783.77 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 135387930) has the molecular formula C37H51BrN8O6 and a molecular weight of 783.77 g/mol. Its IUPAC name is tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID135387930
Molecular FormulaC37H51BrN8O6
Molecular Weight783.77 g/mol
Exact Mass782.31
IUPAC Nametert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(Br)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H51BrN8O6/c1-23-30(41-33(47)51-35(2,3)4)37(22-50-23)13-15-43(16-14-37)27-21-39-29-31(40-27)46(28-10-8-9-19-49-28)42-32(29)44-17-18-45(34(48)52-36(5,6)7)26-20-24(38)11-12-25(26)44/h11-12,20-21,23,28,30H,8-10,13-19,22H2,1-7H3,(H,41,47)/t23-,28?,30+/m0/s1
InChIKeySRXFXTUTZASQPK-YEDWXZNVSA-N
XLogP7.08
TPSA136.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.77
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 135387930) is tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(Br)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is SRXFXTUTZASQPK-YEDWXZNVSA-N. The full InChI is InChI=1S/C37H51BrN8O6/c1-23-30(41-33(47)51-35(2,3)4)37(22-50-23)13-15-43(16-14-37)27-21-39-29-31(40-27)46(28-10-8-9-19-49-28)42-32(29)44-17-18-45(34(48)52-36(5,6)7)26-20-24(38)11-12-25(26)44/h11-12,20-21,23,28,30H,8-10,13-19,22H2,1-7H3,(H,41,47)/t23-,28?,30+/m0/s1.
What are the key properties of tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 783.77 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 135387930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).