N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide

C28H28N2O3 — CID 10433381

IUPACN-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCCN(Cc1ccccc1OC)C(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C
InChIInChI=1S/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3
InChIKeyQSCPQKRZZYXKEC-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.18
Rot. Bonds6

About N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide

N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (PubChem CID 10433381) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
PubChem CID10433381
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCCN(Cc1ccccc1OC)C(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C
InChIInChI=1S/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3
InChIKeyQSCPQKRZZYXKEC-UHFFFAOYSA-N
XLogP5.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (CID 10433381) is N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is CCN(Cc1ccccc1OC)C(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C.
What is the InChIKey of N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The InChIKey is QSCPQKRZZYXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-30(18-20-13-7-11-17-24(20)33-4)28(32)26-25(21-14-8-6-12-19(21)2)22-15-9-10-16-23(22)27(31)29(26)3/h6-17H,5,18H2,1-4H3.
What are the key properties of N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2-methoxyphenyl)methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 10433381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).