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]acetic acid

C35H47N7O6 — CID 135388470

IUPAC2-[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]acetic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CC(=O)O)cccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C35H47N7O6/c1-22-30(38-33(45)48-34(2,3)4)35(21-47-22)13-16-40(17-14-35)26-20-36-29-31(37-26)42(27-12-5-6-18-46-27)39-32(29)41-15-8-10-24-23(19-28(43)44)9-7-11-25(24)41/h7,9,11,20,22,27,30H,5-6,8,10,12-19,21H2,1-4H3,(H,38,45)(H,43,44)/t22-,27?,30+/m0/s1
InChIKeyPLFONWHTQICFKZ-FEBFGKLBSA-N
MW661.80 g/mol
LogP5.14
Rot. Bonds6

About 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]acetic acid

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]acetic acid (PubChem CID 135388470) has the molecular formula C35H47N7O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID135388470
Molecular FormulaC35H47N7O6
Molecular Weight661.80 g/mol
Exact Mass661.36
IUPAC Name2-[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]acetic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CC(=O)O)cccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C35H47N7O6/c1-22-30(38-33(45)48-34(2,3)4)35(21-47-22)13-16-40(17-14-35)26-20-36-29-31(37-26)42(27-12-5-6-18-46-27)39-32(29)41-15-8-10-24-23(19-28(43)44)9-7-11-25(24)41/h7,9,11,20,22,27,30H,5-6,8,10,12-19,21H2,1-4H3,(H,38,45)(H,43,44)/t22-,27?,30+/m0/s1
InChIKeyPLFONWHTQICFKZ-FEBFGKLBSA-N
XLogP5.14
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 135388470) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CC(=O)O)cccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 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]acetic acid?
The InChIKey is PLFONWHTQICFKZ-FEBFGKLBSA-N. The full InChI is InChI=1S/C35H47N7O6/c1-22-30(38-33(45)48-34(2,3)4)35(21-47-22)13-16-40(17-14-35)26-20-36-29-31(37-26)42(27-12-5-6-18-46-27)39-32(29)41-15-8-10-24-23(19-28(43)44)9-7-11-25(24)41/h7,9,11,20,22,27,30H,5-6,8,10,12-19,21H2,1-4H3,(H,38,45)(H,43,44)/t22-,27?,30+/m0/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 661.80 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 135388470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).