[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H25NO6 — CID 7795178

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C23H25NO6/c1-27-19-12-16(13-20(28-2)23(19)29-3)8-9-22(26)30-15-21(25)24-11-10-17-6-4-5-7-18(17)14-24/h4-9,12-13H,10-11,14-15H2,1-3H3/b9-8+
InChIKeyJAJJGTUDPJUPJH-CMDGGOBGSA-N
MW411.45 g/mol
LogP2.85
Rot. Bonds7

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 7795178) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID7795178
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C23H25NO6/c1-27-19-12-16(13-20(28-2)23(19)29-3)8-9-22(26)30-15-21(25)24-11-10-17-6-4-5-7-18(17)14-24/h4-9,12-13H,10-11,14-15H2,1-3H3/b9-8+
InChIKeyJAJJGTUDPJUPJH-CMDGGOBGSA-N
XLogP2.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.85
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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Launch Full Analysis

Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4639417
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9288989
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42319242
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 3893951
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7505901
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721414

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 7795178) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC)c1OC.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is JAJJGTUDPJUPJH-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H25NO6/c1-27-19-12-16(13-20(28-2)23(19)29-3)8-9-22(26)30-15-21(25)24-11-10-17-6-4-5-7-18(17)14-24/h4-9,12-13H,10-11,14-15H2,1-3H3/b9-8+.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 411.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7795178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).