(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide

C22H21N3O2 — CID 70303296

IUPAC(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3ccc(-c4cnco4)cc3)cc2C1
InChIInChI=1S/C22H21N3O2/c1-25-11-10-17-4-2-16(12-19(17)14-25)3-9-22(26)24-20-7-5-18(6-8-20)21-13-23-15-27-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,24,26)/b9-3+
InChIKeyGEGAFOGUTJTNFT-YCRREMRBSA-N
MW359.43 g/mol
LogP3.98
Rot. Bonds4

About (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide

(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide (PubChem CID 70303296) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
PubChem CID70303296
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3ccc(-c4cnco4)cc3)cc2C1
InChIInChI=1S/C22H21N3O2/c1-25-11-10-17-4-2-16(12-19(17)14-25)3-9-22(26)24-20-7-5-18(6-8-20)21-13-23-15-27-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,24,26)/b9-3+
InChIKeyGEGAFOGUTJTNFT-YCRREMRBSA-N
XLogP3.98
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.98
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

(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303360
N-[4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-4-ylprop-2-enamide
CID 103598249
(E)-3-(3,4-diethoxyphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890153
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890114
methyl 3-[3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enoylamino]benzoate
CID 54342998
(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 70301575
(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70302257
N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 54337577
(E)-N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70294007
N-[(1,5-dimethyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)methylideneamino]-4-(1,3-oxazol-5-yl)aniline
CID 58767197
(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303376
N-[(2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)methylideneamino]-4-(1,3-oxazol-5-yl)aniline
CID 58767156

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide (CID 70303296) is (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide is CN1CCc2ccc(/C=C/C(=O)Nc3ccc(-c4cnco4)cc3)cc2C1.
What is the InChIKey of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is GEGAFOGUTJTNFT-YCRREMRBSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-25-11-10-17-4-2-16(12-19(17)14-25)3-9-22(26)24-20-7-5-18(6-8-20)21-13-23-15-27-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,24,26)/b9-3+.
What are the key properties of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide?
(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 70303296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).