methyl 2-[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-quinolin-5-yl]acetate

C36H49N7O6 — CID 135388413

IUPACmethyl 2-[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-quinolin-5-yl]acetate
SMILESCOC(=O)Cc1cccc2c1CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C36H49N7O6/c1-23-31(39-34(45)49-35(2,3)4)36(22-48-23)14-17-41(18-15-36)27-21-37-30-32(38-27)43(28-13-6-7-19-47-28)40-33(30)42-16-9-11-25-24(20-29(44)46-5)10-8-12-26(25)42/h8,10,12,21,23,28,31H,6-7,9,11,13-20,22H2,1-5H3,(H,39,45)/t23-,28?,31+/m0/s1
InChIKeyPZMCCQWAIZLFPZ-IQVIVUSASA-N
MW675.83 g/mol
LogP5.22
Rot. Bonds6

About methyl 2-[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-quinolin-5-yl]acetate

methyl 2-[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-quinolin-5-yl]acetate (PubChem CID 135388413) has the molecular formula C36H49N7O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is methyl 2-[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-quinolin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[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-quinolin-5-yl]acetate
PubChem CID135388413
Molecular FormulaC36H49N7O6
Molecular Weight675.83 g/mol
Exact Mass675.37
IUPAC Namemethyl 2-[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-quinolin-5-yl]acetate
SMILESCOC(=O)Cc1cccc2c1CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C36H49N7O6/c1-23-31(39-34(45)49-35(2,3)4)36(22-48-23)14-17-41(18-15-36)27-21-37-30-32(38-27)43(28-13-6-7-19-47-28)40-33(30)42-16-9-11-25-24(20-29(44)46-5)10-8-12-26(25)42/h8,10,12,21,23,28,31H,6-7,9,11,13-20,22H2,1-5H3,(H,39,45)/t23-,28?,31+/m0/s1
InChIKeyPZMCCQWAIZLFPZ-IQVIVUSASA-N
XLogP5.22
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[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-quinolin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[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-quinolin-5-yl]acetate?
The IUPAC name of methyl 2-[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-quinolin-5-yl]acetate (CID 135388413) is methyl 2-[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-quinolin-5-yl]acetate.
What is the SMILES notation for methyl 2-[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-quinolin-5-yl]acetate?
The canonical SMILES for methyl 2-[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-quinolin-5-yl]acetate is COC(=O)Cc1cccc2c1CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.
What is the InChIKey of methyl 2-[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-quinolin-5-yl]acetate?
The InChIKey is PZMCCQWAIZLFPZ-IQVIVUSASA-N. The full InChI is InChI=1S/C36H49N7O6/c1-23-31(39-34(45)49-35(2,3)4)36(22-48-23)14-17-41(18-15-36)27-21-37-30-32(38-27)43(28-13-6-7-19-47-28)40-33(30)42-16-9-11-25-24(20-29(44)46-5)10-8-12-26(25)42/h8,10,12,21,23,28,31H,6-7,9,11,13-20,22H2,1-5H3,(H,39,45)/t23-,28?,31+/m0/s1.
What are the key properties of methyl 2-[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-quinolin-5-yl]acetate?
methyl 2-[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-quinolin-5-yl]acetate has a molecular weight of 675.83 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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-quinolin-5-yl]acetate is sourced from PubChem (CID 135388413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).