2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile

C75H87BrN14O6 — CID 158591865

IUPAC2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile
SMILESC.CC1CNCC(c2ccc(C#N)c3ncccc23)C1.COC(=O)CBr.COC(=O)CN1CC(C)CC(c2ccc(C#N)c3ncccc23)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(N)=O)C1.C[C@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(N)=O)C1
InChIInChI=1S/C19H21N3O2.2C18H20N4O.C16H17N3.C3H5BrO2.CH4/c1-13-8-15(11-22(10-13)12-18(23)24-2)16-6-5-14(9-20)19-17(16)4-3-7-21-19;2*1-12-7-14(10-22(9-12)11-17(20)23)15-5-4-13(8-19)18-16(15)3-2-6-21-18;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-6-3(5)2-4;/h3-7,13,15H,8,10-12H2,1-2H3;2*2-6,12,14H,7,9-11H2,1H3,(H2,20,23);2-6,11,13,18H,7,9-10H2,1H3;2H2,1H3;1H4/t;12-,14+;12-,14-;;;/m.10.../s1
InChIKeyHUNSRNZPCNWWJU-LVEIOCDHSA-N
MW1360.52 g/mol
LogP10.75
Rot. Bonds11

About 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile

2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile (PubChem CID 158591865) has the molecular formula C75H87BrN14O6 and a molecular weight of 1360.52 g/mol. Its IUPAC name is 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile
PubChem CID158591865
Molecular FormulaC75H87BrN14O6
Molecular Weight1360.52 g/mol
Exact Mass1358.61
IUPAC Name2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile
SMILESC.CC1CNCC(c2ccc(C#N)c3ncccc23)C1.COC(=O)CBr.COC(=O)CN1CC(C)CC(c2ccc(C#N)c3ncccc23)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(N)=O)C1.C[C@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(N)=O)C1
InChIInChI=1S/C19H21N3O2.2C18H20N4O.C16H17N3.C3H5BrO2.CH4/c1-13-8-15(11-22(10-13)12-18(23)24-2)16-6-5-14(9-20)19-17(16)4-3-7-21-19;2*1-12-7-14(10-22(9-12)11-17(20)23)15-5-4-13(8-19)18-16(15)3-2-6-21-18;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-6-3(5)2-4;/h3-7,13,15H,8,10-12H2,1-2H3;2*2-6,12,14H,7,9-11H2,1H3,(H2,20,23);2-6,11,13,18H,7,9-10H2,1H3;2H2,1H3;1H4/t;12-,14+;12-,14-;;;/m.10.../s1
InChIKeyHUNSRNZPCNWWJU-LVEIOCDHSA-N
XLogP10.75
TPSA307.25 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.52
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile with MolForge

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Related Compounds

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CID 146399256

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
The IUPAC name of 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile (CID 158591865) is 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile.
What is the SMILES notation for 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
The canonical SMILES for 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile is C.CC1CNCC(c2ccc(C#N)c3ncccc23)C1.COC(=O)CBr.COC(=O)CN1CC(C)CC(c2ccc(C#N)c3ncccc23)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(N)=O)C1.C[C@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(N)=O)C1.
What is the InChIKey of 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
The InChIKey is HUNSRNZPCNWWJU-LVEIOCDHSA-N. The full InChI is InChI=1S/C19H21N3O2.2C18H20N4O.C16H17N3.C3H5BrO2.CH4/c1-13-8-15(11-22(10-13)12-18(23)24-2)16-6-5-14(9-20)19-17(16)4-3-7-21-19;2*1-12-7-14(10-22(9-12)11-17(20)23)15-5-4-13(8-19)18-16(15)3-2-6-21-18;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-6-3(5)2-4;/h3-7,13,15H,8,10-12H2,1-2H3;2*2-6,12,14H,7,9-11H2,1H3,(H2,20,23);2-6,11,13,18H,7,9-10H2,1H3;2H2,1H3;1H4/t;12-,14+;12-,14-;;;/m.10.../s1.
What are the key properties of 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile?
2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile has a molecular weight of 1360.52 g/mol, XLogP of 10.75, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;2-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetamide;methane;methyl 2-bromoacetate;methyl 2-[3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]acetate;5-(5-methylpiperidin-3-yl)quinoline-8-carbonitrile is sourced from PubChem (CID 158591865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).