bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol

C83H105IN20O9S4 — CID 158321057

IUPACbis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol
SMILESCC(C)(C)OC(=O)N1CC(S)C1.CO.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CI)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CN(C(=O)OC(C)(C)C)C2)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CNC2)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CNC2)O1
InChIInChI=1S/C23H29N5O3S.2C18H21N5OS.C15H15IN4O.C8H15NO2S.CH4O/c1-15-10-27(19-6-5-16(9-24)20-21(19)26-8-7-25-20)11-17(30-15)14-32-18-12-28(13-18)22(29)31-23(2,3)4;2*1-12-9-23(10-14(24-12)11-25-15-7-20-8-15)16-3-2-13(6-19)17-18(16)22-5-4-21-17;1-10-8-20(9-12(6-16)21-10)13-3-2-11(7-17)14-15(13)19-5-4-18-14;1-8(2,3)11-7(10)9-4-6(12)5-9;1-2/h5-8,15,17-18H,10-14H2,1-4H3;2*2-5,12,14-15,20H,7-11H2,1H3;2-5,10,12H,6,8-9H2,1H3;6,12H,4-5H2,1-3H3;2H,1H3/t15-,17-;2*12-,14-;10-,12+;;/m1111../s1
InChIKeyGOVWGXXXAZJCOO-KVOWMWOLSA-N
MW1782.06 g/mol
LogP10.72
Rot. Bonds14

About bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol

bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol (PubChem CID 158321057) has the molecular formula C83H105IN20O9S4 and a molecular weight of 1782.06 g/mol. Its IUPAC name is bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol.

Molecular Properties

Compound Namebis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol
PubChem CID158321057
Molecular FormulaC83H105IN20O9S4
Molecular Weight1782.06 g/mol
Exact Mass1780.63
IUPAC Namebis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol
SMILESCC(C)(C)OC(=O)N1CC(S)C1.CO.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CI)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CN(C(=O)OC(C)(C)C)C2)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CNC2)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CNC2)O1
InChIInChI=1S/C23H29N5O3S.2C18H21N5OS.C15H15IN4O.C8H15NO2S.CH4O/c1-15-10-27(19-6-5-16(9-24)20-21(19)26-8-7-25-20)11-17(30-15)14-32-18-12-28(13-18)22(29)31-23(2,3)4;2*1-12-9-23(10-14(24-12)11-25-15-7-20-8-15)16-3-2-13(6-19)17-18(16)22-5-4-21-17;1-10-8-20(9-12(6-16)21-10)13-3-2-11(7-17)14-15(13)19-5-4-18-14;1-8(2,3)11-7(10)9-4-6(12)5-9;1-2/h5-8,15,17-18H,10-14H2,1-4H3;2*2-5,12,14-15,20H,7-11H2,1H3;2-5,10,12H,6,8-9H2,1H3;6,12H,4-5H2,1-3H3;2H,1H3/t15-,17-;2*12-,14-;10-,12+;;/m1111../s1
InChIKeyGOVWGXXXAZJCOO-KVOWMWOLSA-N
XLogP10.72
TPSA351.53 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.06
LogP ≤ 510.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol with MolForge

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Launch Full Analysis

Related Compounds

8-[2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329572
(2S)-N-[[(2S,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methyl]-2-hydroxypropanamide
CID 146329223
tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate
CID 147897164
4-(8-cyanoquinoxalin-5-yl)-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]-6-methylmorpholine-2-carboxamide
CID 158089904
4-(8-cyanoquinoxalin-5-yl)-N-[(2R)-2-hydroxypropyl]-6-methylmorpholine-2-carboxamide
CID 158196372
4-(8-cyanoquinoxalin-5-yl)-N-(2-hydroxy-3-methoxypropyl)-6-methylmorpholine-2-carboxamide
CID 146329162
4-(8-cyanoquinoxalin-5-yl)-N-[[(3R)-3-fluoropyrrolidin-3-yl]methyl]-6-methylmorpholine-2-carboxamide
CID 159569353
tert-butyl N-[[1-[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]azetidin-3-yl]methyl]carbamate
CID 167055427
tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 149064933
8-[(2S,6R)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329141
N-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-2,2-dimethylpropanamide
CID 118007348
8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 166758836

Frequently Asked Questions

What is the IUPAC name of bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol?
The IUPAC name of bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol (CID 158321057) is bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol.
What is the SMILES notation for bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol?
The canonical SMILES for bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol is CC(C)(C)OC(=O)N1CC(S)C1.CO.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CI)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CN(C(=O)OC(C)(C)C)C2)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CNC2)O1.C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](CSC2CNC2)O1.
What is the InChIKey of bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol?
The InChIKey is GOVWGXXXAZJCOO-KVOWMWOLSA-N. The full InChI is InChI=1S/C23H29N5O3S.2C18H21N5OS.C15H15IN4O.C8H15NO2S.CH4O/c1-15-10-27(19-6-5-16(9-24)20-21(19)26-8-7-25-20)11-17(30-15)14-32-18-12-28(13-18)22(29)31-23(2,3)4;2*1-12-9-23(10-14(24-12)11-25-15-7-20-8-15)16-3-2-13(6-19)17-18(16)22-5-4-21-17;1-10-8-20(9-12(6-16)21-10)13-3-2-11(7-17)14-15(13)19-5-4-18-14;1-8(2,3)11-7(10)9-4-6(12)5-9;1-2/h5-8,15,17-18H,10-14H2,1-4H3;2*2-5,12,14-15,20H,7-11H2,1H3;2-5,10,12H,6,8-9H2,1H3;6,12H,4-5H2,1-3H3;2H,1H3/t15-,17-;2*12-,14-;10-,12+;;/m1111../s1.
What are the key properties of bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol?
bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol has a molecular weight of 1782.06 g/mol, XLogP of 10.72, 14 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-[(2R,6R)-2-(azetidin-3-ylsulfanylmethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile);tert-butyl 3-[[(2R,6R)-4-(8-cyanoquinoxalin-5-yl)-6-methylmorpholin-2-yl]methylsulfanyl]azetidine-1-carboxylate;tert-butyl 3-sulfanylazetidine-1-carboxylate;8-[(2R,6R)-2-(iodomethyl)-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile;methanol is sourced from PubChem (CID 158321057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).