1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one

C21H23NO3 — CID 74515015

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C=Cc1cccc(C)c1)CC2
InChIInChI=1S/C21H23NO3/c1-15-5-4-6-16(11-15)7-8-21(23)22-10-9-17-12-19(24-2)20(25-3)13-18(17)14-22/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeySTBSVCGVUDSVHZ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.61
Rot. Bonds4

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 74515015) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID74515015
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C=Cc1cccc(C)c1)CC2
InChIInChI=1S/C21H23NO3/c1-15-5-4-6-16(11-15)7-8-21(23)22-10-9-17-12-19(24-2)20(25-3)13-18(17)14-22/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeySTBSVCGVUDSVHZ-UHFFFAOYSA-N
XLogP3.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 26887326
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 46428291
6,7-dimethoxy-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 27869928
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4896529
5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 38447022
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123798
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide
CID 175821655

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one (CID 74515015) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)C=Cc1cccc(C)c1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is STBSVCGVUDSVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-5-4-6-16(11-15)7-8-21(23)22-10-9-17-12-19(24-2)20(25-3)13-18(17)14-22/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 74515015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).