methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate

C36H49N7O6 — CID 142484601

IUPACmethyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C36H49N7O6/c1-22-12-15-42(26-11-10-24(19-25(22)26)33(44)46-6)32-29-31(43(40-32)28-9-7-8-18-47-28)38-27(20-37-29)41-16-13-36(14-17-41)21-48-23(2)30(36)39-34(45)49-35(3,4)5/h10-11,19-20,22-23,28,30H,7-9,12-18,21H2,1-6H3,(H,39,45)/t22-,23-,28?,30+/m0/s1
InChIKeyCHVGIXRDSBVIEO-UVMARWLQSA-N
MW675.83 g/mol
LogP5.86
Rot. Bonds5

About methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate

methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 142484601) has the molecular formula C36H49N7O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID142484601
Molecular FormulaC36H49N7O6
Molecular Weight675.83 g/mol
Exact Mass675.37
IUPAC Namemethyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C36H49N7O6/c1-22-12-15-42(26-11-10-24(19-25(22)26)33(44)46-6)32-29-31(43(40-32)28-9-7-8-18-47-28)38-27(20-37-29)41-16-13-36(14-17-41)21-48-23(2)30(36)39-34(45)49-35(3,4)5/h10-11,19-20,22-23,28,30H,7-9,12-18,21H2,1-6H3,(H,39,45)/t22-,23-,28?,30+/m0/s1
InChIKeyCHVGIXRDSBVIEO-UVMARWLQSA-N
XLogP5.86
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate (CID 142484601) is methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)[C@@H](C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.
What is the InChIKey of methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is CHVGIXRDSBVIEO-UVMARWLQSA-N. The full InChI is InChI=1S/C36H49N7O6/c1-22-12-15-42(26-11-10-24(19-25(22)26)33(44)46-6)32-29-31(43(40-32)28-9-7-8-18-47-28)38-27(20-37-29)41-16-13-36(14-17-41)21-48-23(2)30(36)39-34(45)49-35(3,4)5/h10-11,19-20,22-23,28,30H,7-9,12-18,21H2,1-6H3,(H,39,45)/t22-,23-,28?,30+/m0/s1.
What are the key properties of methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate?
methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 675.83 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-methyl-1-[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]-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 142484601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).