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

C28H31NO8 — CID 125122201

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

methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methoxyphenyl)propanoate (PubChem CID 125122201) has the molecular formula C28H31NO8 and a molecular weight of 509.56 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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoate
• PubChem CID: 125122201
• Molecular Formula: C28H31NO8
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methoxyphenyl)propanoate
• SMILES: COC(=O)C[C@@H](c1ccccc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O
• InChI: InChI=1S/C28H31NO8/c1-33-23-8-6-5-7-20(23)21(14-26(31)36-4)28-27(32)22(30)13-19(37-28)16-29-10-9-17-11-24(34-2)25(35-3)12-18(17)15-29/h5-8,11-13,21,32H,9-10,14-16H2,1-4H3/t21-/m0/s1
• InChIKey: FYUYGAZWQCGQDT-NRFANRHFSA-N
• XLogP: 3.62
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoate (CID 125122201) is methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methoxyphenyl)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-(2-methoxyphenyl)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-(2-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccccc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O.

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-(2-methoxyphenyl)propanoate?

The InChIKey is FYUYGAZWQCGQDT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31NO8/c1-33-23-8-6-5-7-20(23)21(14-26(31)36-4)28-27(32)22(30)13-19(37-28)16-29-10-9-17-11-24(34-2)25(35-3)12-18(17)15-29/h5-8,11-13,21,32H,9-10,14-16H2,1-4H3/t21-/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-(2-methoxyphenyl)propanoate?

methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(2-methoxyphenyl)propanoate has a molecular weight of 509.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 125122201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).