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

C27H28N2O3 — CID 53120656

IUPAC2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H28N2O3/c1-19-9-4-5-12-22(19)17-28-26(31)27(2)16-21-11-6-7-14-24(21)25(30)29(27)18-20-10-8-13-23(15-20)32-3/h4-15H,16-18H2,1-3H3,(H,28,31)
InChIKeyRJHKZKGGVVMNPK-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.28
Rot. Bonds6

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

2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53120656) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID53120656
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H28N2O3/c1-19-9-4-5-12-22(19)17-28-26(31)27(2)16-21-11-6-7-14-24(21)25(30)29(27)18-20-10-8-13-23(15-20)32-3/h4-15H,16-18H2,1-3H3,(H,28,31)
InChIKeyRJHKZKGGVVMNPK-UHFFFAOYSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089385
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089425
(3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071574
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011575
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011572
2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011565
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120795
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 53120677

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 53120656) is 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is COc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccccc2C)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is RJHKZKGGVVMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-19-9-4-5-12-22(19)17-28-26(31)27(2)16-21-11-6-7-14-24(21)25(30)29(27)18-20-10-8-13-23(15-20)32-3/h4-15H,16-18H2,1-3H3,(H,28,31).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53120656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).