tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

C41H56N10O6 — CID 135388432

IUPACtert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N10O6/c1-26-34(45-37(52)56-39(2,3)4)41(25-55-26)14-16-48(17-15-41)31-23-42-33-35(44-31)51(32-11-9-10-20-54-32)46-36(33)49-18-19-50(38(53)57-40(5,6)7)30-21-27(12-13-29(30)49)28-22-43-47(8)24-28/h12-13,21-24,26,32,34H,9-11,14-20,25H2,1-8H3,(H,45,52)/t26-,32?,34+/m0/s1
InChIKeyRUDFDYKSMSCNBA-MCSXKFQBSA-N
MW784.96 g/mol
LogP6.72
Rot. Bonds5

About tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 135388432) has the molecular formula C41H56N10O6 and a molecular weight of 784.96 g/mol. Its IUPAC name is tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID135388432
Molecular FormulaC41H56N10O6
Molecular Weight784.96 g/mol
Exact Mass784.44
IUPAC Nametert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N10O6/c1-26-34(45-37(52)56-39(2,3)4)41(25-55-26)14-16-48(17-15-41)31-23-42-33-35(44-31)51(32-11-9-10-20-54-32)46-36(33)49-18-19-50(38(53)57-40(5,6)7)30-21-27(12-13-29(30)49)28-22-43-47(8)24-28/h12-13,21-24,26,32,34H,9-11,14-20,25H2,1-8H3,(H,45,52)/t26-,32?,34+/m0/s1
InChIKeyRUDFDYKSMSCNBA-MCSXKFQBSA-N
XLogP6.72
TPSA154.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 135388432) is tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is RUDFDYKSMSCNBA-MCSXKFQBSA-N. The full InChI is InChI=1S/C41H56N10O6/c1-26-34(45-37(52)56-39(2,3)4)41(25-55-26)14-16-48(17-15-41)31-23-42-33-35(44-31)51(32-11-9-10-20-54-32)46-36(33)49-18-19-50(38(53)57-40(5,6)7)30-21-27(12-13-29(30)49)28-22-43-47(8)24-28/h12-13,21-24,26,32,34H,9-11,14-20,25H2,1-8H3,(H,45,52)/t26-,32?,34+/m0/s1.
What are the key properties of tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 784.96 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 135388432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).