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

C19H19N3O3 — CID 70301575

IUPAC(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C1
InChIInChI=1S/C19H19N3O3/c1-21-10-9-15-7-5-14(11-16(15)13-21)6-8-19(23)20-17-3-2-4-18(12-17)22(24)25/h2-8,11-12H,9-10,13H2,1H3,(H,20,23)/b8-6+
InChIKeyPUJABQNLLFHXBI-SOFGYWHQSA-N
MW337.38 g/mol
LogP3.23
Rot. Bonds4

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

(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 70301575) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID70301575
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCN1CCc2ccc(/C=C/C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C1
InChIInChI=1S/C19H19N3O3/c1-21-10-9-15-7-5-14(11-16(15)13-21)6-8-19(23)20-17-3-2-4-18(12-17)22(24)25/h2-8,11-12H,9-10,13H2,1H3,(H,20,23)/b8-6+
InChIKeyPUJABQNLLFHXBI-SOFGYWHQSA-N
XLogP3.23
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-N-(3-cyanophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70302257
(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303360
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
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
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 71900011
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide (CID 70301575) is (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide is CN1CCc2ccc(/C=C/C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C1.
What is the InChIKey of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PUJABQNLLFHXBI-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-21-10-9-15-7-5-14(11-16(15)13-21)6-8-19(23)20-17-3-2-4-18(12-17)22(24)25/h2-8,11-12H,9-10,13H2,1H3,(H,20,23)/b8-6+.
What are the key properties of (E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 337.38 g/mol, XLogP of 3.23, 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 70301575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).