N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

C21H21N3O3 — CID 166421718

IUPACN-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)Nc2cccc3c2CCN(C)C3=O)c1
InChIInChI=1S/C21H21N3O3/c1-3-19(25)22-15-7-4-6-14(12-15)13-20(26)23-18-9-5-8-17-16(18)10-11-24(2)21(17)27/h3-9,12H,1,10-11,13H2,2H3,(H,22,25)(H,23,26)
InChIKeyWPLPJGMLJLCBDO-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.62
Rot. Bonds5

About N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421718) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421718
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)Nc2cccc3c2CCN(C)C3=O)c1
InChIInChI=1S/C21H21N3O3/c1-3-19(25)22-15-7-4-6-14(12-15)13-20(26)23-18-9-5-8-17-16(18)10-11-24(2)21(17)27/h3-9,12H,1,10-11,13H2,2H3,(H,22,25)(H,23,26)
InChIKeyWPLPJGMLJLCBDO-UHFFFAOYSA-N
XLogP2.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
CID 154842626
N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421596
N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide
CID 178168025
N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421625
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(3-methylphenyl)acetamide
CID 40957969
N-[4-[2-[2-(1-methyltetrazol-5-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 167813113
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421536
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421790
N-[3-[2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421738
(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 167969559

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421718) is N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)Nc2cccc3c2CCN(C)C3=O)c1.
What is the InChIKey of N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is WPLPJGMLJLCBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-19(25)22-15-7-4-6-14(12-15)13-20(26)23-18-9-5-8-17-16(18)10-11-24(2)21(17)27/h3-9,12H,1,10-11,13H2,2H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).