methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate

C32H37NO9 — CID 125123004

About methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate

methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate (PubChem CID 125123004) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
• PubChem CID: 125123004
• Molecular Formula: C32H37NO9
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.25
• IUPAC Name: methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
• SMILES: C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1OC
• InChI: InChI=1S/C32H37NO9/c1-19(2)18-41-26-8-7-21(12-27(26)37-3)24(15-30(35)40-6)32-31(36)25(34)14-23(42-32)17-33-10-9-20-11-28(38-4)29(39-5)13-22(20)16-33/h7-8,11-14,24,36H,1,9-10,15-18H2,2-6H3/t24-/m0/s1
• InChIKey: UACISEZIBQBSIX-DEOSSOPVSA-N
• XLogP: 4.58
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

The IUPAC name of methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate (CID 125123004) is methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

The canonical SMILES for methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate is C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2O)cc1OC.

What is the InChIKey of methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

The InChIKey is UACISEZIBQBSIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H37NO9/c1-19(2)18-41-26-8-7-21(12-27(26)37-3)24(15-30(35)40-6)32-31(36)25(34)14-23(42-32)17-33-10-9-20-11-28(38-4)29(39-5)13-22(20)16-33/h7-8,11-14,24,36H,1,9-10,15-18H2,2-6H3/t24-/m0/s1.

What are the key properties of methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate has a molecular weight of 579.65 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate is sourced from PubChem (CID 125123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).