2-[6-cyano-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-4-yl]acetic acid

C36H46N8O6 — CID 146642380

IUPAC2-[6-cyano-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-4-yl]acetic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCC(CC(=O)O)c6cc(C#N)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H46N8O6/c1-22-31(40-34(47)50-35(2,3)4)36(21-49-22)11-14-42(15-12-36)27-20-38-30-32(39-27)44(28-7-5-6-16-48-28)41-33(30)43-13-10-24(18-29(45)46)25-17-23(19-37)8-9-26(25)43/h8-9,17,20,22,24,28,31H,5-7,10-16,18,21H2,1-4H3,(H,40,47)(H,45,46)/t22-,24?,28?,31+/m0/s1
InChIKeyDOPIRNDDXPBARJ-LHWWPXIDSA-N
MW686.81 g/mol
LogP5.40
Rot. Bonds6

About 2-[6-cyano-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-4-yl]acetic acid

2-[6-cyano-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-4-yl]acetic acid (PubChem CID 146642380) has the molecular formula C36H46N8O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is 2-[6-cyano-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-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-cyano-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-4-yl]acetic acid
PubChem CID146642380
Molecular FormulaC36H46N8O6
Molecular Weight686.81 g/mol
Exact Mass686.35
IUPAC Name2-[6-cyano-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-4-yl]acetic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCC(CC(=O)O)c6cc(C#N)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H46N8O6/c1-22-31(40-34(47)50-35(2,3)4)36(21-49-22)11-14-42(15-12-36)27-20-38-30-32(39-27)44(28-7-5-6-16-48-28)41-33(30)43-13-10-24(18-29(45)46)25-17-23(19-37)8-9-26(25)43/h8-9,17,20,22,24,28,31H,5-7,10-16,18,21H2,1-4H3,(H,40,47)(H,45,46)/t22-,24?,28?,31+/m0/s1
InChIKeyDOPIRNDDXPBARJ-LHWWPXIDSA-N
XLogP5.40
TPSA167.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[6-cyano-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-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyano-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-4-yl]acetic acid?
The IUPAC name of 2-[6-cyano-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-4-yl]acetic acid (CID 146642380) is 2-[6-cyano-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-4-yl]acetic acid.
What is the SMILES notation for 2-[6-cyano-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-4-yl]acetic acid?
The canonical SMILES for 2-[6-cyano-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-4-yl]acetic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCC(CC(=O)O)c6cc(C#N)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[6-cyano-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-4-yl]acetic acid?
The InChIKey is DOPIRNDDXPBARJ-LHWWPXIDSA-N. The full InChI is InChI=1S/C36H46N8O6/c1-22-31(40-34(47)50-35(2,3)4)36(21-49-22)11-14-42(15-12-36)27-20-38-30-32(39-27)44(28-7-5-6-16-48-28)41-33(30)43-13-10-24(18-29(45)46)25-17-23(19-37)8-9-26(25)43/h8-9,17,20,22,24,28,31H,5-7,10-16,18,21H2,1-4H3,(H,40,47)(H,45,46)/t22-,24?,28?,31+/m0/s1.
What are the key properties of 2-[6-cyano-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-4-yl]acetic acid?
2-[6-cyano-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-4-yl]acetic acid has a molecular weight of 686.81 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyano-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-4-yl]acetic acid is sourced from PubChem (CID 146642380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).