ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C26H26BrNO7 — CID 4204774

IUPACethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C26H26BrNO7/c1-4-33-26(30)16-5-7-18(8-6-16)34-15-20-19-14-23(32-3)22(31-2)13-17(19)11-12-28(20)25(29)21-9-10-24(27)35-21/h5-10,13-14,20H,4,11-12,15H2,1-3H3
InChIKeyJNTZQTRTNAFUNU-UHFFFAOYSA-N
MW544.40 g/mol
LogP5.05
Rot. Bonds8

About ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 4204774) has the molecular formula C26H26BrNO7 and a molecular weight of 544.40 g/mol. Its IUPAC name is ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID4204774
Molecular FormulaC26H26BrNO7
Molecular Weight544.40 g/mol
Exact Mass543.09
IUPAC Nameethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C26H26BrNO7/c1-4-33-26(30)16-5-7-18(8-6-16)34-15-20-19-14-23(32-3)22(31-2)13-17(19)11-12-28(20)25(29)21-9-10-24(27)35-21/h5-10,13-14,20H,4,11-12,15H2,1-3H3
InChIKeyJNTZQTRTNAFUNU-UHFFFAOYSA-N
XLogP5.05
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate with MolForge

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Related Compounds

(5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4167324
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 27651701
ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126653
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153456
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 23882455
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23990087
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 23798323
ethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153460
ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 4204774) is ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is JNTZQTRTNAFUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO7/c1-4-33-26(30)16-5-7-18(8-6-16)34-15-20-19-14-23(32-3)22(31-2)13-17(19)11-12-28(20)25(29)21-9-10-24(27)35-21/h5-10,13-14,20H,4,11-12,15H2,1-3H3.
What are the key properties of ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 544.40 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 4204774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).