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

C28H29NO6 — CID 4252618

IUPACmethyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)27(30)29-14-13-20-15-25(32-2)26(33-3)16-23(20)24(29)17-35-21-11-9-19(10-12-21)28(31)34-4/h5-12,15-16,24H,13-14,17H2,1-4H3
InChIKeyDQQMGTLDIAJRKW-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.62
Rot. Bonds7

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

methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 4252618) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID4252618
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namemethyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1
InChIInChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)27(30)29-14-13-20-15-25(32-2)26(33-3)16-23(20)24(29)17-35-21-11-9-19(10-12-21)28(31)34-4/h5-12,15-16,24H,13-14,17H2,1-4H3
InChIKeyDQQMGTLDIAJRKW-UHFFFAOYSA-N
XLogP4.62
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 4252618) is methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1.
What is the InChIKey of methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is DQQMGTLDIAJRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)27(30)29-14-13-20-15-25(32-2)26(33-3)16-23(20)24(29)17-35-21-11-9-19(10-12-21)28(31)34-4/h5-12,15-16,24H,13-14,17H2,1-4H3.
What are the key properties of methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 475.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6,7-dimethoxy-2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 4252618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).