(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

C22H25NO4 — CID 7034584

IUPAC(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C
InChIInChI=1S/C22H25NO4/c1-15-18-14-21(27-4)20(26-3)13-17(18)11-12-23(15)22(24)10-9-16-7-5-6-8-19(16)25-2/h5-10,13-15H,11-12H2,1-4H3/b10-9+/t15-/m1/s1
InChIKeyGPYJYIQJVXMUPE-BOLDSZDNSA-N
MW367.45 g/mol
LogP3.87
Rot. Bonds5

About (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 7034584) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID7034584
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C
InChIInChI=1S/C22H25NO4/c1-15-18-14-21(27-4)20(26-3)13-17(18)11-12-23(15)22(24)10-9-16-7-5-6-8-19(16)25-2/h5-10,13-15H,11-12H2,1-4H3/b10-9+/t15-/m1/s1
InChIKeyGPYJYIQJVXMUPE-BOLDSZDNSA-N
XLogP3.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 74513423
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
methyl (E)-4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobut-2-enoate
CID 146099514
(E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 42905413
(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26900276
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
CID 24685628
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
CID 1287775
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 7034584) is (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C.
What is the InChIKey of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GPYJYIQJVXMUPE-BOLDSZDNSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-18-14-21(27-4)20(26-3)13-17(18)11-12-23(15)22(24)10-9-16-7-5-6-8-19(16)25-2/h5-10,13-15H,11-12H2,1-4H3/b10-9+/t15-/m1/s1.
What are the key properties of (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 367.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7034584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).