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-quinolin-4-ylpropanoate

C39H40N2O10 — CID 124879405

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-quinolin-4-ylpropanoate

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-quinolin-4-ylpropanoate (PubChem CID 124879405) has the molecular formula C39H40N2O10 and a molecular weight of 696.75 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-quinolin-4-ylpropanoate.

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-quinolin-4-ylpropanoate
• PubChem CID: 124879405
• Molecular Formula: C39H40N2O10
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.27
• 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-quinolin-4-ylpropanoate
• SMILES: COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O)c1ccnc2ccccc12
• InChI: InChI=1S/C39H40N2O10/c1-45-31-15-22-12-14-41(36(27(22)19-32(31)46-2)23-16-33(47-3)39(50-6)34(17-23)48-4)21-24-18-30(42)37(44)38(51-24)28(20-35(43)49-5)25-11-13-40-29-10-8-7-9-26(25)29/h7-11,13,15-19,28,36,44H,12,14,20-21H2,1-6H3/t28-,36+/m0/s1
• InChIKey: SPUDVSNUPBWEKG-CZZIKKGSSA-N
• XLogP: 5.78
• TPSA: 139.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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-quinolin-4-ylpropanoate?

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-quinolin-4-ylpropanoate (CID 124879405) 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-quinolin-4-ylpropanoate.

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-quinolin-4-ylpropanoate?

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-quinolin-4-ylpropanoate is COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O)c1ccnc2ccccc12.

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-quinolin-4-ylpropanoate?

The InChIKey is SPUDVSNUPBWEKG-CZZIKKGSSA-N. The full InChI is InChI=1S/C39H40N2O10/c1-45-31-15-22-12-14-41(36(27(22)19-32(31)46-2)23-16-33(47-3)39(50-6)34(17-23)48-4)21-24-18-30(42)37(44)38(51-24)28(20-35(43)49-5)25-11-13-40-29-10-8-7-9-26(25)29/h7-11,13,15-19,28,36,44H,12,14,20-21H2,1-6H3/t28-,36+/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-quinolin-4-ylpropanoate?

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-quinolin-4-ylpropanoate has a molecular weight of 696.75 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 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-quinolin-4-ylpropanoate is sourced from PubChem (CID 124879405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).