N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

C20H18N2O3 — CID 163606480

IUPACN-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C20H18N2O3/c1-4-19(23)21-13-9-10-18(25-3)16(11-13)17-12-22(2)20(24)15-8-6-5-7-14(15)17/h4-12H,1H2,2-3H3,(H,21,23)
InChIKeyJNADKJMRZLTKND-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.34
Rot. Bonds4

About N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide

N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (PubChem CID 163606480) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
PubChem CID163606480
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C20H18N2O3/c1-4-19(23)21-13-9-10-18(25-3)16(11-13)17-12-22(2)20(24)15-8-6-5-7-14(15)17/h4-12H,1H2,2-3H3,(H,21,23)
InChIKeyJNADKJMRZLTKND-UHFFFAOYSA-N
XLogP3.34
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[4-(2,6-dimethylphenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]acetamide
CID 166875630
N-[4-(2,6-dimethylphenoxy)-3-(6-methyl-5-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)phenyl]prop-2-enamide
CID 146575502
N-[4-(2,6-dimethylphenoxy)-3-[2-methyl-1-oxo-7-(2-oxopropyl)-2,6-naphthyridin-4-yl]phenyl]prop-2-enamide
CID 159210071
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
N-[4-cyclopropyloxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575873
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
CID 146575699
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2,2,6-trimethyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146575697

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide (CID 163606480) is N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
The InChIKey is JNADKJMRZLTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-4-19(23)21-13-9-10-18(25-3)16(11-13)17-12-22(2)20(24)15-8-6-5-7-14(15)17/h4-12H,1H2,2-3H3,(H,21,23).
What are the key properties of N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide?
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 163606480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).