2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

C50H66N10O2 — CID 157286016

IUPAC2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
SMILESC[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(CC(=O)NCC2CCN(C)CC2)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(=O)NCC2CCN(C)CC2)C1
InChIInChI=1S/2C25H33N5O/c2*1-18-12-21(22-6-5-20(13-26)25-23(22)4-3-9-27-25)16-30(15-18)17-24(31)28-14-19-7-10-29(2)11-8-19/h2*3-6,9,18-19,21H,7-8,10-12,14-17H2,1-2H3,(H,28,31)/t18-,21+;18-,21-/m11/s1
InChIKeyBAFYOKVEMTYAJC-HMRWTWLFSA-N
MW839.15 g/mol
LogP5.98
Rot. Bonds10

About 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide (PubChem CID 157286016) has the molecular formula C50H66N10O2 and a molecular weight of 839.15 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
PubChem CID157286016
Molecular FormulaC50H66N10O2
Molecular Weight839.15 g/mol
Exact Mass838.54
IUPAC Name2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
SMILESC[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(CC(=O)NCC2CCN(C)CC2)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(=O)NCC2CCN(C)CC2)C1
InChIInChI=1S/2C25H33N5O/c2*1-18-12-21(22-6-5-20(13-26)25-23(22)4-3-9-27-25)16-30(15-18)17-24(31)28-14-19-7-10-29(2)11-8-19/h2*3-6,9,18-19,21H,7-8,10-12,14-17H2,1-2H3,(H,28,31)/t18-,21+;18-,21-/m11/s1
InChIKeyBAFYOKVEMTYAJC-HMRWTWLFSA-N
XLogP5.98
TPSA144.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.15
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
The IUPAC name of 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide (CID 157286016) is 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide is C[C@@H]1C[C@@H](c2ccc(C#N)c3ncccc23)CN(CC(=O)NCC2CCN(C)CC2)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(CC(=O)NCC2CCN(C)CC2)C1.
What is the InChIKey of 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
The InChIKey is BAFYOKVEMTYAJC-HMRWTWLFSA-N. The full InChI is InChI=1S/2C25H33N5O/c2*1-18-12-21(22-6-5-20(13-26)25-23(22)4-3-9-27-25)16-30(15-18)17-24(31)28-14-19-7-10-29(2)11-8-19/h2*3-6,9,18-19,21H,7-8,10-12,14-17H2,1-2H3,(H,28,31)/t18-,21+;18-,21-/m11/s1.
What are the key properties of 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide?
2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide has a molecular weight of 839.15 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide;2-[(3R,5R)-3-(8-cyanoquinolin-5-yl)-5-methylpiperidin-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide is sourced from PubChem (CID 157286016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).