2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide

C21H20Cl2N2O2 — CID 51870085

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-14(26)25-10-9-15-5-3-4-6-18(15)20(25)12-21(27)24(2)13-16-7-8-17(22)11-19(16)23/h3-11,20H,12-13H2,1-2H3/t20-/m1/s1
InChIKeyLNVOLZDTCFKLRD-HXUWFJFHSA-N
MW403.31 g/mol
LogP4.92
Rot. Bonds4

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 51870085) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID51870085
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-14(26)25-10-9-15-5-3-4-6-18(15)20(25)12-21(27)24(2)13-16-7-8-17(22)11-19(16)23/h3-11,20H,12-13H2,1-2H3/t20-/m1/s1
InChIKeyLNVOLZDTCFKLRD-HXUWFJFHSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide (CID 51870085) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is LNVOLZDTCFKLRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-14(26)25-10-9-15-5-3-4-6-18(15)20(25)12-21(27)24(2)13-16-7-8-17(22)11-19(16)23/h3-11,20H,12-13H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 403.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 51870085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).