tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride

C60H78Cl2IN13O4 — CID 162062936

IUPACtert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride
SMILESCC[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3nccnc23)C1.CI.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.Cl.Cl
InChIInChI=1S/C21H27N5O2.C21H26N4O2.C17H20N4.CH3I.2ClH/c1-14-10-16(25(5)20(27)28-21(2,3)4)13-26(12-14)17-7-6-15(11-22)18-19(17)24-9-8-23-18;1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;1-3-13-8-12(2)10-21(11-13)15-5-4-14(9-18)16-17(15)20-7-6-19-16;1-2;;/h6-9,14,16H,10,12-13H2,1-5H3;5-8,14-15H,9-10,12-13H2,1-4H3;4-7,12-13H,3,8,10-11H2,1-2H3;1H3;2*1H/t14-,16+;14-,15-;12-,13+;;;/m000.../s1
InChIKeyAKSVUQKLKZWYQC-LYBPCOFTSA-N
MW1243.18 g/mol
LogP12.55
Rot. Bonds7

About tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride

tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride (PubChem CID 162062936) has the molecular formula C60H78Cl2IN13O4 and a molecular weight of 1243.18 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride
PubChem CID162062936
Molecular FormulaC60H78Cl2IN13O4
Molecular Weight1243.18 g/mol
Exact Mass1241.47
IUPAC Nametert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride
SMILESCC[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3nccnc23)C1.CI.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.Cl.Cl
InChIInChI=1S/C21H27N5O2.C21H26N4O2.C17H20N4.CH3I.2ClH/c1-14-10-16(25(5)20(27)28-21(2,3)4)13-26(12-14)17-7-6-15(11-22)18-19(17)24-9-8-23-18;1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;1-3-13-8-12(2)10-21(11-13)15-5-4-14(9-18)16-17(15)20-7-6-19-16;1-2;;/h6-9,14,16H,10,12-13H2,1-5H3;5-8,14-15H,9-10,12-13H2,1-4H3;4-7,12-13H,3,8,10-11H2,1-2H3;1H3;2*1H/t14-,16+;14-,15-;12-,13+;;;/m000.../s1
InChIKeyAKSVUQKLKZWYQC-LYBPCOFTSA-N
XLogP12.55
TPSA214.27 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.18
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride with MolForge

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Related Compounds

2-[[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-methylamino]acetamide
CID 169078031
8-[(3S,5S)-3-methyl-5-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]quinoxaline-5-carbonitrile
CID 160969535
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 157485160
tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
CID 146316816
8-[(3S,5S)-3-[3-(1,4-dimethylpiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile
CID 161437203
[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]azanium
CID 163910018
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
CID 146329452
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-fluoropyrrolidine-3-carboxylic acid
CID 162471317
tert-butyl 2-[(3S,5S)-1-(7-fluoro-8-methylquinolin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 158758384
(3S)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 129240646
(3R)-N-[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 169078053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride?
The IUPAC name of tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride (CID 162062936) is tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride.
What is the SMILES notation for tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride?
The canonical SMILES for tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride is CC[C@@H]1C[C@H](C)CN(c2ccc(C#N)c3nccnc23)C1.CI.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.Cl.Cl.
What is the InChIKey of tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride?
The InChIKey is AKSVUQKLKZWYQC-LYBPCOFTSA-N. The full InChI is InChI=1S/C21H27N5O2.C21H26N4O2.C17H20N4.CH3I.2ClH/c1-14-10-16(25(5)20(27)28-21(2,3)4)13-26(12-14)17-7-6-15(11-22)18-19(17)24-9-8-23-18;1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;1-3-13-8-12(2)10-21(11-13)15-5-4-14(9-18)16-17(15)20-7-6-19-16;1-2;;/h6-9,14,16H,10,12-13H2,1-5H3;5-8,14-15H,9-10,12-13H2,1-4H3;4-7,12-13H,3,8,10-11H2,1-2H3;1H3;2*1H/t14-,16+;14-,15-;12-,13+;;;/m000.../s1.
What are the key properties of tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride?
tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride has a molecular weight of 1243.18 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate;8-[(3R,5S)-3-ethyl-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;iodomethane;dihydrochloride is sourced from PubChem (CID 162062936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).