methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate

C39H40N2O11 — CID 124917726

About methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate

methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate (PubChem CID 124917726) has the molecular formula C39H40N2O11 and a molecular weight of 712.75 g/mol. Its IUPAC name is methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate
• PubChem CID: 124917726
• Molecular Formula: C39H40N2O11
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.26
• IUPAC Name: methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate
• SMILES: COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C39H40N2O11/c1-46-30-14-21-11-12-41(35(25(21)18-31(30)47-2)23-15-32(48-3)38(51-6)33(16-23)49-4)20-24-17-29(42)36(44)37(52-24)26(19-34(43)50-5)27-13-22-9-7-8-10-28(22)40-39(27)45/h7-10,13-18,26,35,44H,11-12,19-20H2,1-6H3,(H,40,45)/t26-,35+/m0/s1
• InChIKey: ROZBRULWEPAZSZ-OSPAZUARSA-N
• XLogP: 5.07
• TPSA: 158.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate?

The IUPAC name of methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate (CID 124917726) is methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate.

What is the SMILES notation for methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate?

The canonical SMILES for methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate is COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O)c1cc2ccccc2[nH]c1=O.

What is the InChIKey of methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate?

The InChIKey is ROZBRULWEPAZSZ-OSPAZUARSA-N. The full InChI is InChI=1S/C39H40N2O11/c1-46-30-14-21-11-12-41(35(25(21)18-31(30)47-2)23-15-32(48-3)38(51-6)33(16-23)49-4)20-24-17-29(42)36(44)37(52-24)26(19-34(43)50-5)27-13-22-9-7-8-10-28(22)40-39(27)45/h7-10,13-18,26,35,44H,11-12,19-20H2,1-6H3,(H,40,45)/t26-,35+/m0/s1.

What are the key properties of methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate?

methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate has a molecular weight of 712.75 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-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-(2-oxo-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 124917726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).