1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate

C39H54N8O8 — CID 135388309

IUPAC1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C39H54N8O8/c1-24-31(42-35(49)54-37(2,3)4)39(23-53-24)14-16-44(17-15-39)28-22-40-30-32(41-28)47(29-11-9-10-20-52-29)43-33(30)45-18-19-46(36(50)55-38(5,6)7)27-21-25(34(48)51-8)12-13-26(27)45/h12-13,21-22,24,29,31H,9-11,14-20,23H2,1-8H3,(H,42,49)/t24-,29?,31+/m0/s1
InChIKeyDPNJMUYMKVKTFO-XNXSTTBUSA-N
MW762.91 g/mol
LogP6.10
Rot. Bonds5

About 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate

1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate (PubChem CID 135388309) has the molecular formula C39H54N8O8 and a molecular weight of 762.91 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate
PubChem CID135388309
Molecular FormulaC39H54N8O8
Molecular Weight762.91 g/mol
Exact Mass762.41
IUPAC Name1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C39H54N8O8/c1-24-31(42-35(49)54-37(2,3)4)39(23-53-24)14-16-44(17-15-39)28-22-40-30-32(41-28)47(29-11-9-10-20-52-29)43-33(30)45-18-19-46(36(50)55-38(5,6)7)27-21-25(34(48)51-8)12-13-26(27)45/h12-13,21-22,24,29,31H,9-11,14-20,23H2,1-8H3,(H,42,49)/t24-,29?,31+/m0/s1
InChIKeyDPNJMUYMKVKTFO-XNXSTTBUSA-N
XLogP6.10
TPSA162.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate (CID 135388309) is 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate is COC(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.
What is the InChIKey of 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate?
The InChIKey is DPNJMUYMKVKTFO-XNXSTTBUSA-N. The full InChI is InChI=1S/C39H54N8O8/c1-24-31(42-35(49)54-37(2,3)4)39(23-53-24)14-16-44(17-15-39)28-22-40-30-32(41-28)47(29-11-9-10-20-52-29)43-33(30)45-18-19-46(36(50)55-38(5,6)7)27-21-25(34(48)51-8)12-13-26(27)45/h12-13,21-22,24,29,31H,9-11,14-20,23H2,1-8H3,(H,42,49)/t24-,29?,31+/m0/s1.
What are the key properties of 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate?
1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate has a molecular weight of 762.91 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-methyl 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-1,7-dicarboxylate is sourced from PubChem (CID 135388309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).