[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C20H21NO6 — CID 7505901

IUPAC[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)/C=C/c1ccco1)CC2
InChIInChI=1S/C20H21NO6/c1-24-17-10-14-7-8-21(12-15(14)11-18(17)25-2)19(22)13-27-20(23)6-5-16-4-3-9-26-16/h3-6,9-11H,7-8,12-13H2,1-2H3/b6-5+
InChIKeyGNSIYXJCISSFBU-AATRIKPKSA-N
MW371.39 g/mol
LogP2.44
Rot. Bonds6

About [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7505901) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7505901
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCOc1cc2c(cc1OC)CN(C(=O)COC(=O)/C=C/c1ccco1)CC2
InChIInChI=1S/C20H21NO6/c1-24-17-10-14-7-8-21(12-15(14)11-18(17)25-2)19(22)13-27-20(23)6-5-16-4-3-9-26-16/h3-6,9-11H,7-8,12-13H2,1-2H3/b6-5+
InChIKeyGNSIYXJCISSFBU-AATRIKPKSA-N
XLogP2.44
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.44
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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9288989
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
[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-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 76870343
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4639417
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531285
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7505901) is [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is COc1cc2c(cc1OC)CN(C(=O)COC(=O)/C=C/c1ccco1)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is GNSIYXJCISSFBU-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21NO6/c1-24-17-10-14-7-8-21(12-15(14)11-18(17)25-2)19(22)13-27-20(23)6-5-16-4-3-9-26-16/h3-6,9-11H,7-8,12-13H2,1-2H3/b6-5+.
What are the key properties of [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 371.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7505901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).