methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C30H33NO8 — CID 5052340

IUPACmethyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H33NO8/c1-34-25-11-6-19(14-26(25)35-2)15-29(32)31-13-12-21-16-27(36-3)28(37-4)17-23(21)24(31)18-39-22-9-7-20(8-10-22)30(33)38-5/h6-11,14,16-17,24H,12-13,15,18H2,1-5H3
InChIKeyWESRKSZVTIMLHC-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.26
Rot. Bonds10

About methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 5052340) has the molecular formula C30H33NO8 and a molecular weight of 535.59 g/mol. Its IUPAC name is methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID5052340
Molecular FormulaC30H33NO8
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Namemethyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H33NO8/c1-34-25-11-6-19(14-26(25)35-2)15-29(32)31-13-12-21-16-27(36-3)28(37-4)17-23(21)24(31)18-39-22-9-7-20(8-10-22)30(33)38-5/h6-11,14,16-17,24H,12-13,15,18H2,1-5H3
InChIKeyWESRKSZVTIMLHC-UHFFFAOYSA-N
XLogP4.26
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 5052340) is methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is WESRKSZVTIMLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO8/c1-34-25-11-6-19(14-26(25)35-2)15-29(32)31-13-12-21-16-27(36-3)28(37-4)17-23(21)24(31)18-39-22-9-7-20(8-10-22)30(33)38-5/h6-11,14,16-17,24H,12-13,15,18H2,1-5H3.
What are the key properties of methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 535.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(3,4-dimethoxyphenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 5052340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).