N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C25H22N2O3 — CID 22549816

IUPACN-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H22N2O3/c1-3-17-8-6-9-18(14-17)26-24(28)23-16-27(19-10-7-11-20(15-19)30-2)25(29)22-13-5-4-12-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)
InChIKeyQXNLXXOUFFZSMK-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.81
Rot. Bonds5

About N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 22549816) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID22549816
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H22N2O3/c1-3-17-8-6-9-18(14-17)26-24(28)23-16-27(19-10-7-11-20(15-19)30-2)25(29)22-13-5-4-12-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)
InChIKeyQXNLXXOUFFZSMK-UHFFFAOYSA-N
XLogP4.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
CID 22549874
2-(3-methoxyphenyl)-1-oxo-N-pyridin-3-ylisoquinoline-4-carboxamide
CID 6625931
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
2-(3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 22549822
2-(3-methoxyphenyl)-1-oxo-N-(1,3-thiazol-2-yl)isoquinoline-4-carboxamide
CID 126459305
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
N-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 6625975
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549821
N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 126478731
N-(3-ethylphenyl)-3-methoxybenzamide
CID 896052
N-(2-ethoxyphenyl)-N-ethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549861

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 22549816) is N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is CCc1cccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is QXNLXXOUFFZSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-3-17-8-6-9-18(14-17)26-24(28)23-16-27(19-10-7-11-20(15-19)30-2)25(29)22-13-5-4-12-21(22)23/h4-16H,3H2,1-2H3,(H,26,28).
What are the key properties of N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22549816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).