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

C24H27NO6 — CID 3239725

IUPACmethyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1
InChIInChI=1S/C24H27NO6/c1-28-21-12-17-10-11-25(23(26)15-4-5-15)20(19(17)13-22(21)29-2)14-31-18-8-6-16(7-9-18)24(27)30-3/h6-9,12-13,15,20H,4-5,10-11,14H2,1-3H3
InChIKeyOAQQNQSZRXPQQV-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.41
Rot. Bonds7

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

methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 3239725) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
PubChem CID3239725
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namemethyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1
InChIInChI=1S/C24H27NO6/c1-28-21-12-17-10-11-25(23(26)15-4-5-15)20(19(17)13-22(21)29-2)14-31-18-8-6-16(7-9-18)24(27)30-3/h6-9,12-13,15,20H,4-5,10-11,14H2,1-3H3
InChIKeyOAQQNQSZRXPQQV-UHFFFAOYSA-N
XLogP3.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-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-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 3239725) is methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1.
What is the InChIKey of methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
The InChIKey is OAQQNQSZRXPQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-28-21-12-17-10-11-25(23(26)15-4-5-15)20(19(17)13-22(21)29-2)14-31-18-8-6-16(7-9-18)24(27)30-3/h6-9,12-13,15,20H,4-5,10-11,14H2,1-3H3.
What are the key properties of methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?
methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 425.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclopropanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 3239725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).