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

C29H33NO9 — CID 125122308

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

methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 125122308) has the molecular formula C29H33NO9 and a molecular weight of 539.58 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoate
• PubChem CID: 125122308
• Molecular Formula: C29H33NO9
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O
• InChI: InChI=1S/C29H33NO9/c1-34-23-7-6-18(11-24(23)35-2)21(14-27(32)38-5)29-28(33)22(31)13-20(39-29)16-30-9-8-17-10-25(36-3)26(37-4)12-19(17)15-30/h6-7,10-13,21,33H,8-9,14-16H2,1-5H3/t21-/m0/s1
• InChIKey: HODVUYVVHMVLLV-NRFANRHFSA-N
• XLogP: 3.63
• TPSA: 116.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoate (CID 125122308) is methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)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-(3,4-dimethoxyphenyl)propanoate?

The InChIKey is HODVUYVVHMVLLV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33NO9/c1-34-23-7-6-18(11-24(23)35-2)21(14-27(32)38-5)29-28(33)22(31)13-20(39-29)16-30-9-8-17-10-25(36-3)26(37-4)12-19(17)15-30/h6-7,10-13,21,33H,8-9,14-16H2,1-5H3/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-(3,4-dimethoxyphenyl)propanoate?

methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 539.58 g/mol, XLogP of 3.63, 10 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-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 125122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).