(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide

C20H19N3O — CID 70302257

IUPAC(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C20H19N3O/c1-23-10-9-17-7-5-15(11-18(17)14-23)6-8-20(24)22-19-4-2-3-16(12-19)13-21/h2-8,11-12H,9-10,14H2,1H3,(H,22,24)/b8-6+
InChIKeyNDQUANXALUOWND-SOFGYWHQSA-N
MW317.39 g/mol
LogP3.20
Rot. Bonds3

About (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide

(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (PubChem CID 70302257) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
PubChem CID70302257
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C20H19N3O/c1-23-10-9-17-7-5-15(11-18(17)14-23)6-8-20(24)22-19-4-2-3-16(12-19)13-21/h2-8,11-12H,9-10,14H2,1H3,(H,22,24)/b8-6+
InChIKeyNDQUANXALUOWND-SOFGYWHQSA-N
XLogP3.20
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303360
N-(2-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 54337577
(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 70303296
N-(3-cyanophenyl)but-2-enamide
CID 72539251
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
N-(3-cyanophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 71904739
(Z)-3-(3-cyanophenyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]prop-2-enamide
CID 97455084
(E)-3-(2,4-dichlorophenyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303376
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
N-(3-cyanophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 681397

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (CID 70302257) is (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is CN1CCc2ccc(/C=C/C(=O)Nc3cccc(C#N)c3)cc2C1.
What is the InChIKey of (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The InChIKey is NDQUANXALUOWND-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H19N3O/c1-23-10-9-17-7-5-15(11-18(17)14-23)6-8-20(24)22-19-4-2-3-16(12-19)13-21/h2-8,11-12H,9-10,14H2,1H3,(H,22,24)/b8-6+.
What are the key properties of (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
(E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide has a molecular weight of 317.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is sourced from PubChem (CID 70302257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).