methyl 2-[6-isocyano-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]acetate

C37H48N8O6 — CID 153497605

IUPACmethyl 2-[6-isocyano-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]acetate
SMILES[C-]#[N+]c1ccc2c(c1)C(CC(=O)OC)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C37H48N8O6/c1-23-32(41-35(47)51-36(2,3)4)37(22-50-23)13-16-43(17-14-37)28-21-39-31-33(40-28)45(29-9-7-8-18-49-29)42-34(31)44-15-12-24(19-30(46)48-6)26-20-25(38-5)10-11-27(26)44/h10-11,20-21,23-24,29,32H,7-9,12-19,22H2,1-4,6H3,(H,41,47)/t23-,24?,29?,32+/m0/s1
InChIKeyLPHJNFHGTQAENE-RFYDPFOFSA-N
MW700.84 g/mol
LogP6.16
Rot. Bonds6

About methyl 2-[6-isocyano-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]acetate

methyl 2-[6-isocyano-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]acetate (PubChem CID 153497605) has the molecular formula C37H48N8O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is methyl 2-[6-isocyano-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]acetate.

Molecular Properties

Compound Namemethyl 2-[6-isocyano-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]acetate
PubChem CID153497605
Molecular FormulaC37H48N8O6
Molecular Weight700.84 g/mol
Exact Mass700.37
IUPAC Namemethyl 2-[6-isocyano-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]acetate
SMILES[C-]#[N+]c1ccc2c(c1)C(CC(=O)OC)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C37H48N8O6/c1-23-32(41-35(47)51-36(2,3)4)37(22-50-23)13-16-43(17-14-37)28-21-39-31-33(40-28)45(29-9-7-8-18-49-29)42-34(31)44-15-12-24(19-30(46)48-6)26-20-25(38-5)10-11-27(26)44/h10-11,20-21,23-24,29,32H,7-9,12-19,22H2,1-4,6H3,(H,41,47)/t23-,24?,29?,32+/m0/s1
InChIKeyLPHJNFHGTQAENE-RFYDPFOFSA-N
XLogP6.16
TPSA137.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 2-[6-isocyano-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]acetate with MolForge

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Related Compounds

2-[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-quinolin-5-yl]-N-methylacetamide
CID 135388126
(4S)-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-3,4-dihydro-2H-quinoline-6-carboxamide
CID 135388619
(4R)-4-[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-quinolin-5-yl]-1-methylpyrrolidin-2-one
CID 142484615
(4S)-4-[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-quinolin-5-yl]-1-methylpyrrolidin-2-one
CID 146641639
N-[[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-quinolin-5-yl]methyl]-N-methylacetamide
CID 167366252
3-[[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-quinolin-5-yl]methyl]-1,3-oxazolidin-2-one
CID 167366285
methyl 2-[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-quinolin-5-yl]acetate
CID 167366345
(3S,4S)-3-methyl-8-[3-[5-(oxan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167845063
tert-butyl N-[(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146641623
(S)-N-[(3S,4S)-8-[3-(5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 153497641
N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
CID 22842505
(2S)-N-[(1S)-1-[(2S,4R)-4-butyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanamide
CID 67905874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-isocyano-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]acetate?
The IUPAC name of methyl 2-[6-isocyano-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]acetate (CID 153497605) is methyl 2-[6-isocyano-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]acetate.
What is the SMILES notation for methyl 2-[6-isocyano-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]acetate?
The canonical SMILES for methyl 2-[6-isocyano-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]acetate is [C-]#[N+]c1ccc2c(c1)C(CC(=O)OC)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.
What is the InChIKey of methyl 2-[6-isocyano-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]acetate?
The InChIKey is LPHJNFHGTQAENE-RFYDPFOFSA-N. The full InChI is InChI=1S/C37H48N8O6/c1-23-32(41-35(47)51-36(2,3)4)37(22-50-23)13-16-43(17-14-37)28-21-39-31-33(40-28)45(29-9-7-8-18-49-29)42-34(31)44-15-12-24(19-30(46)48-6)26-20-25(38-5)10-11-27(26)44/h10-11,20-21,23-24,29,32H,7-9,12-19,22H2,1-4,6H3,(H,41,47)/t23-,24?,29?,32+/m0/s1.
What are the key properties of methyl 2-[6-isocyano-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]acetate?
methyl 2-[6-isocyano-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]acetate has a molecular weight of 700.84 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-isocyano-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]acetate is sourced from PubChem (CID 153497605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).