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

C28H30N2O4 — CID 53011575

IUPAC2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(OC)cc2)c1
InChIInChI=1S/C28H30N2O4/c1-4-34-24-10-7-8-21(16-24)19-30-26(31)25-11-6-5-9-22(25)17-28(30,2)27(32)29-18-20-12-14-23(33-3)15-13-20/h5-16H,4,17-19H2,1-3H3,(H,29,32)
InChIKeyXYMDCFXCNVAQPV-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.37
Rot. Bonds8

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

2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53011575) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID53011575
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(OC)cc2)c1
InChIInChI=1S/C28H30N2O4/c1-4-34-24-10-7-8-21(16-24)19-30-26(31)25-11-6-5-9-22(25)17-28(30,2)27(32)29-18-20-12-14-23(33-3)15-13-20/h5-16H,4,17-19H2,1-3H3,(H,29,32)
InChIKeyXYMDCFXCNVAQPV-UHFFFAOYSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 53011575) is 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is CCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(OC)cc2)c1.
What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is XYMDCFXCNVAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-4-34-24-10-7-8-21(16-24)19-30-26(31)25-11-6-5-9-22(25)17-28(30,2)27(32)29-18-20-12-14-23(33-3)15-13-20/h5-16H,4,17-19H2,1-3H3,(H,29,32).
What are the key properties of 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53011575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).