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

C24H27NO6 — CID 55330183

IUPACmethyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C24H27NO6/c1-28-20-8-6-5-7-16(20)9-10-23(26)25-12-11-17-13-21(29-2)22(30-3)14-18(17)19(25)15-24(27)31-4/h5-10,13-14,19H,11-12,15H2,1-4H3/b10-9+
InChIKeyJYJJTSJULXNQMX-MDZDMXLPSA-N
MW425.48 g/mol
LogP3.41
Rot. Bonds7

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

methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 55330183) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID55330183
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namemethyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C24H27NO6/c1-28-20-8-6-5-7-16(20)9-10-23(26)25-12-11-17-13-21(29-2)22(30-3)14-18(17)19(25)15-24(27)31-4/h5-10,13-14,19H,11-12,15H2,1-4H3/b10-9+
InChIKeyJYJJTSJULXNQMX-MDZDMXLPSA-N
XLogP3.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501798
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-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 2-[2-[3-[2-(4-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 91350365
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 6162212
(E)-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 43948842
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501754
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 55330183) is methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1ccccc1OC.
What is the InChIKey of methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is JYJJTSJULXNQMX-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H27NO6/c1-28-20-8-6-5-7-16(20)9-10-23(26)25-12-11-17-13-21(29-2)22(30-3)14-18(17)19(25)15-24(27)31-4/h5-10,13-14,19H,11-12,15H2,1-4H3/b10-9+.
What are the key properties of methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 425.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 55330183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).