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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid

C38H52N8O8 — CID 142484646

IUPAC1-[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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N8O8/c1-23-30(41-34(49)53-36(2,3)4)38(22-52-23)13-15-43(16-14-38)27-21-39-29-31(40-27)46(28-10-8-9-19-51-28)42-32(29)44-17-18-45(35(50)54-37(5,6)7)26-20-24(33(47)48)11-12-25(26)44/h11-12,20-21,23,28,30H,8-10,13-19,22H2,1-7H3,(H,41,49)(H,47,48)/t23-,28?,30+/m0/s1
InChIKeyODGGPYLYWZXCFU-YEDWXZNVSA-N
MW748.88 g/mol
LogP6.02
Rot. Bonds5

About 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid

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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid (PubChem CID 142484646) has the molecular formula C38H52N8O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-[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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid
PubChem CID142484646
Molecular FormulaC38H52N8O8
Molecular Weight748.88 g/mol
Exact Mass748.39
IUPAC Name1-[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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N8O8/c1-23-30(41-34(49)53-36(2,3)4)38(22-52-23)13-15-43(16-14-38)27-21-39-29-31(40-27)46(28-10-8-9-19-51-28)42-32(29)44-17-18-45(35(50)54-37(5,6)7)26-20-24(33(47)48)11-12-25(26)44/h11-12,20-21,23,28,30H,8-10,13-19,22H2,1-7H3,(H,41,49)(H,47,48)/t23-,28?,30+/m0/s1
InChIKeyODGGPYLYWZXCFU-YEDWXZNVSA-N
XLogP6.02
TPSA173.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid with MolForge

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Related Compounds

4-[[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]amino]benzoic acid
CID 117728575
1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-N,4-dimethyl-2,3-dihydroquinoxaline-6-carboxamide
CID 135388670
1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-N-methyl-3,4-dihydro-2H-quinoxaline-6-carboxamide
CID 135388930
1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 135388966
(3S,4S)-3-methyl-8-[3-[4-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3-dihydroquinoxalin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366332
4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 146599226
3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-3-yl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
CID 159466785
4-[4-[3-(Difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888
5-fluoro-2-[4-[(8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-10-yl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 176142435
5-fluoro-2-[4-[(8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-10-yl]-6-(2-piperazin-1-ylethoxy)pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 176142440
1-[6-[2-[2-[2-[3-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-3-oxo-propoxy]ethoxy]ethoxy]ethylamino]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161951
6-(Dimethylamino)-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44557910

Frequently Asked Questions

What is the IUPAC name of 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid?
The IUPAC name of 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid (CID 142484646) is 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid?
The canonical SMILES for 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C(=O)OC(C)(C)C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid?
The InChIKey is ODGGPYLYWZXCFU-YEDWXZNVSA-N. The full InChI is InChI=1S/C38H52N8O8/c1-23-30(41-34(49)53-36(2,3)4)38(22-52-23)13-15-43(16-14-38)27-21-39-29-31(40-27)46(28-10-8-9-19-51-28)42-32(29)44-17-18-45(35(50)54-37(5,6)7)26-20-24(33(47)48)11-12-25(26)44/h11-12,20-21,23,28,30H,8-10,13-19,22H2,1-7H3,(H,41,49)(H,47,48)/t23-,28?,30+/m0/s1.
What are the key properties of 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid?
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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid has a molecular weight of 748.88 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 142484646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).