2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C26H25ClN2O3 — CID 53011572

IUPAC2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H25ClN2O3/c1-26(25(31)28-16-18-10-12-22(32-2)13-11-18)15-20-7-3-4-9-23(20)24(30)29(26)17-19-6-5-8-21(27)14-19/h3-14H,15-17H2,1-2H3,(H,28,31)
InChIKeyWDYLZYSZRVNWTK-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.62
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53011572) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID53011572
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H25ClN2O3/c1-26(25(31)28-16-18-10-12-22(32-2)13-11-18)15-20-7-3-4-9-23(20)24(30)29(26)17-19-6-5-8-21(27)14-19/h3-14H,15-17H2,1-2H3,(H,28,31)
InChIKeyWDYLZYSZRVNWTK-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 53011572) is 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccc(CNC(=O)C2(C)Cc3ccccc3C(=O)N2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is WDYLZYSZRVNWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-26(25(31)28-16-18-10-12-22(32-2)13-11-18)15-20-7-3-4-9-23(20)24(30)29(26)17-19-6-5-8-21(27)14-19/h3-14H,15-17H2,1-2H3,(H,28,31).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53011572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).