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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

C40H42N2O12 — CID 124917743

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (PubChem CID 124917743) has the molecular formula C40H42N2O12 and a molecular weight of 742.78 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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
• PubChem CID: 124917743
• Molecular Formula: C40H42N2O12
• Molecular Weight: 742.78 g/mol
• Exact Mass: 742.27
• 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-(7-methoxy-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)c1cc2ccc(OC)cc2[nH]c1=O
• InChI: InChI=1S/C40H42N2O12/c1-47-24-9-8-22-12-28(40(46)41-29(22)16-24)27(19-35(44)52-6)38-37(45)30(43)17-25(54-38)20-42-11-10-21-13-31(48-2)32(49-3)18-26(21)36(42)23-14-33(50-4)39(53-7)34(15-23)51-5/h8-9,12-18,27,36,45H,10-11,19-20H2,1-7H3,(H,41,46)/t27-,36-/m1/s1
• InChIKey: SCDYQUJVTUHQIX-CXNHSUMOSA-N
• XLogP: 5.08
• TPSA: 168.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (CID 124917743) 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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

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-(7-methoxy-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)c1cc2ccc(OC)cc2[nH]c1=O.

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

The InChIKey is SCDYQUJVTUHQIX-CXNHSUMOSA-N. The full InChI is InChI=1S/C40H42N2O12/c1-47-24-9-8-22-12-28(40(46)41-29(22)16-24)27(19-35(44)52-6)38-37(45)30(43)17-25(54-38)20-42-11-10-21-13-31(48-2)32(49-3)18-26(21)36(42)23-14-33(50-4)39(53-7)34(15-23)51-5/h8-9,12-18,27,36,45H,10-11,19-20H2,1-7H3,(H,41,46)/t27-,36-/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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?

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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate has a molecular weight of 742.78 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 124917743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).