ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C27H29NO6S — CID 42126653

IUPACethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2cccs2)cc1
InChIInChI=1S/C27H29NO6S/c1-4-33-27(30)18-7-9-20(10-8-18)34-17-23-22-16-25(32-3)24(31-2)14-19(22)11-12-28(23)26(29)15-21-6-5-13-35-21/h5-10,13-14,16,23H,4,11-12,15,17H2,1-3H3/t23-/m0/s1
InChIKeySBADKDAMAMUSRH-QHCPKHFHSA-N
MW495.60 g/mol
LogP4.69
Rot. Bonds9

About ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 42126653) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID42126653
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Nameethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2cccs2)cc1
InChIInChI=1S/C27H29NO6S/c1-4-33-27(30)18-7-9-20(10-8-18)34-17-23-22-16-25(32-3)24(31-2)14-19(22)11-12-28(23)26(29)15-21-6-5-13-35-21/h5-10,13-14,16,23H,4,11-12,15,17H2,1-3H3/t23-/m0/s1
InChIKeySBADKDAMAMUSRH-QHCPKHFHSA-N
XLogP4.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 27651701
ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4204774
ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 6002540
ethyl 4-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153456
methyl 4-[[6,7-dimethoxy-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4252834
ethyl 4-[[(1S)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153461
ethyl 4-[[(1R)-2-[(2,3-dimethylphenyl)carbamothioyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 2153460
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 42126653) is ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2cccs2)cc1.
What is the InChIKey of ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is SBADKDAMAMUSRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-4-33-27(30)18-7-9-20(10-8-18)34-17-23-22-16-25(32-3)24(31-2)14-19(22)11-12-28(23)26(29)15-21-6-5-13-35-21/h5-10,13-14,16,23H,4,11-12,15,17H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 495.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 42126653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).