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

C28H29NO7 — CID 3638576

IUPACmethyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29NO7/c1-32-21-9-5-18(6-10-21)27(30)29-14-13-20-15-25(33-2)26(34-3)16-23(20)24(29)17-36-22-11-7-19(8-12-22)28(31)35-4/h5-12,15-16,24H,13-14,17H2,1-4H3
InChIKeyDIHHOFAJNQMFGN-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.32
Rot. Bonds8

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

methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 3638576) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID3638576
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Namemethyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29NO7/c1-32-21-9-5-18(6-10-21)27(30)29-14-13-20-15-25(33-2)26(34-3)16-23(20)24(29)17-36-22-11-7-19(8-12-22)28(31)35-4/h5-12,15-16,24H,13-14,17H2,1-4H3
InChIKeyDIHHOFAJNQMFGN-UHFFFAOYSA-N
XLogP4.32
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 3638576) is methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is DIHHOFAJNQMFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-21-9-5-18(6-10-21)27(30)29-14-13-20-15-25(33-2)26(34-3)16-23(20)24(29)17-36-22-11-7-19(8-12-22)28(31)35-4/h5-12,15-16,24H,13-14,17H2,1-4H3.
What are the key properties of methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 491.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6,7-dimethoxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 3638576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).