methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate

C38H41NO12 — CID 110206686

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCCO2)c1oc(CN2CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O
InChIInChI=1S/C38H41NO12/c1-43-29-13-22-9-10-39(35(25(22)18-30(29)44-2)23-15-32(45-3)38(48-6)33(16-23)46-4)20-24-17-27(40)36(42)37(51-24)26(19-34(41)47-5)21-7-8-28-31(14-21)50-12-11-49-28/h7-8,13-18,26,35,42H,9-12,19-20H2,1-6H3
InChIKeyUCICMEZSJCENSS-UHFFFAOYSA-N
MW703.74 g/mol
LogP5.00
Rot. Bonds12

About methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate (PubChem CID 110206686) has the molecular formula C38H41NO12 and a molecular weight of 703.74 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
PubChem CID110206686
Molecular FormulaC38H41NO12
Molecular Weight703.74 g/mol
Exact Mass703.26
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCCO2)c1oc(CN2CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O
InChIInChI=1S/C38H41NO12/c1-43-29-13-22-9-10-39(35(25(22)18-30(29)44-2)23-15-32(45-3)38(48-6)33(16-23)46-4)20-24-17-27(40)36(42)37(51-24)26(19-34(41)47-5)21-7-8-28-31(14-21)50-12-11-49-28/h7-8,13-18,26,35,42H,9-12,19-20H2,1-6H3
InChIKeyUCICMEZSJCENSS-UHFFFAOYSA-N
XLogP5.00
TPSA144.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate (CID 110206686) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCCO2)c1oc(CN2CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
The InChIKey is UCICMEZSJCENSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO12/c1-43-29-13-22-9-10-39(35(25(22)18-30(29)44-2)23-15-32(45-3)38(48-6)33(16-23)46-4)20-24-17-27(40)36(42)37(51-24)26(19-34(41)47-5)21-7-8-28-31(14-21)50-12-11-49-28/h7-8,13-18,26,35,42H,9-12,19-20H2,1-6H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate has a molecular weight of 703.74 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-[[6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 110206686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).