N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide

C28H24N4O2 — CID 146575699

IUPACN-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(C#N)ccc23)c1
InChIInChI=1S/C28H24N4O2/c1-5-26(33)30-20-10-12-25(31-27-17(2)7-6-8-18(27)3)22(14-20)24-16-32(4)28(34)23-13-19(15-29)9-11-21(23)24/h5-14,16,31H,1H2,2-4H3,(H,30,33)
InChIKeyNQIJCFLPWRLWMC-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.56
Rot. Bonds5

About N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide

N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide (PubChem CID 146575699) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
PubChem CID146575699
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC NameN-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(C#N)ccc23)c1
InChIInChI=1S/C28H24N4O2/c1-5-26(33)30-20-10-12-25(31-27-17(2)7-6-8-18(27)3)22(14-20)24-16-32(4)28(34)23-13-19(15-29)9-11-21(23)24/h5-14,16,31H,1H2,2-4H3,(H,30,33)
InChIKeyNQIJCFLPWRLWMC-UHFFFAOYSA-N
XLogP5.56
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
CID 146576652
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-ynamide
CID 146575659
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
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-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
CID 146575656
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
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-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146575637
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide (CID 146575699) is N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cn(C)c(=O)c3cc(C#N)ccc23)c1.
What is the InChIKey of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide?
The InChIKey is NQIJCFLPWRLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-5-26(33)30-20-10-12-25(31-27-17(2)7-6-8-18(27)3)22(14-20)24-16-32(4)28(34)23-13-19(15-29)9-11-21(23)24/h5-14,16,31H,1H2,2-4H3,(H,30,33).
What are the key properties of N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide?
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide has a molecular weight of 448.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide is sourced from PubChem (CID 146575699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).