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

C14H17NO3 — CID 43616276

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C14H17NO3/c1-4-14(16)15-6-5-10-7-12(17-2)13(18-3)8-11(10)9-15/h4,7-8H,1,5-6,9H2,2-3H3
InChIKeyGEUWOWUYASBMCB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.77
Rot. Bonds3

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

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 43616276) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID43616276
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C14H17NO3/c1-4-14(16)15-6-5-10-7-12(17-2)13(18-3)8-11(10)9-15/h4,7-8H,1,5-6,9H2,2-3H3
InChIKeyGEUWOWUYASBMCB-UHFFFAOYSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.77
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

Laudanosine
CID 73397
(+-)-Laudanosine
CID 15548
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 27694
6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 15623
Salsolidine
CID 164752
Erysotrine
CID 442219
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Csh 068
CID 259676
N-Methylcorydaldine
CID 303906
5,8,13,13a-Tetrahydro-2,3,10,11-tetramethoxy-6H-dibenzo(a,g)quinolizine
CID 10653
6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 10302
4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)Phenol
CID 98348

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 43616276) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is C=CC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is GEUWOWUYASBMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-14(16)15-6-5-10-7-12(17-2)13(18-3)8-11(10)9-15/h4,7-8H,1,5-6,9H2,2-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 1.77, 3 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)prop-2-en-1-one is sourced from PubChem (CID 43616276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).