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

C29H31NO7 — CID 42126650

IUPACethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C29H31NO7/c1-5-36-29(32)19-10-12-21(13-11-19)37-18-24-23-17-27(35-4)26(34-3)16-20(23)14-15-30(24)28(31)22-8-6-7-9-25(22)33-2/h6-13,16-17,24H,5,14-15,18H2,1-4H3/t24-/m1/s1
InChIKeyHJADNKKPSSUCGX-XMMPIXPASA-N
MW505.57 g/mol
LogP4.71
Rot. Bonds9

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

ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 42126650) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID42126650
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Nameethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2OC)cc1
InChIInChI=1S/C29H31NO7/c1-5-36-29(32)19-10-12-21(13-11-19)37-18-24-23-17-27(35-4)26(34-3)16-20(23)14-15-30(24)28(31)22-8-6-7-9-25(22)33-2/h6-13,16-17,24H,5,14-15,18H2,1-4H3/t24-/m1/s1
InChIKeyHJADNKKPSSUCGX-XMMPIXPASA-N
XLogP4.71
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
ethyl 4-[[2-(5-bromofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4204774
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
(2-bromophenyl)-[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 23882455
ethyl 4-[[(1R)-2-(adamantane-1-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 27651701
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
ethyl 4-[[(1R)-6,7-dimethoxy-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126653
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
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
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
7-[[6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
CID 4220273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 42126650) is ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is HJADNKKPSSUCGX-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31NO7/c1-5-36-29(32)19-10-12-21(13-11-19)37-18-24-23-17-27(35-4)26(34-3)16-20(23)14-15-30(24)28(31)22-8-6-7-9-25(22)33-2/h6-13,16-17,24H,5,14-15,18H2,1-4H3/t24-/m1/s1.
What are the key properties of ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 505.57 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 42126650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).