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

C36H39NO10 — CID 124875947

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

methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate (PubChem CID 124875947) has the molecular formula C36H39NO10 and a molecular weight of 645.71 g/mol. Its IUPAC name is methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate
• PubChem CID: 124875947
• Molecular Formula: C36H39NO10
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.26
• IUPAC Name: methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate
• SMILES: COC(=O)C[C@H](c1ccccc1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O
• InChI: InChI=1S/C36H39NO10/c1-41-28-14-22-12-13-37(33(25(22)18-29(28)42-2)23-15-30(43-3)36(46-6)31(16-23)44-4)20-24-17-27(38)34(40)35(47-24)26(19-32(39)45-5)21-10-8-7-9-11-21/h7-11,14-18,26,33,40H,12-13,19-20H2,1-6H3/t26-,33-/m1/s1
• InChIKey: DPBIDDHHGPORED-UTONBFNKSA-N
• XLogP: 5.23
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?

The IUPAC name of methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate (CID 124875947) is methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate.

What is the SMILES notation for methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?

The canonical SMILES for methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate is COC(=O)C[C@H](c1ccccc1)c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O.

What is the InChIKey of methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?

The InChIKey is DPBIDDHHGPORED-UTONBFNKSA-N. The full InChI is InChI=1S/C36H39NO10/c1-41-28-14-22-12-13-37(33(25(22)18-29(28)42-2)23-15-30(43-3)36(46-6)31(16-23)44-4)20-24-17-27(38)34(40)35(47-24)26(19-32(39)45-5)21-10-8-7-9-11-21/h7-11,14-18,26,33,40H,12-13,19-20H2,1-6H3/t26-,33-/m1/s1.

What are the key properties of methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?

methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate has a molecular weight of 645.71 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[6-[[(1R)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 124875947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).