methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate

C25H25NO6 — CID 125430087

IUPACmethyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O
InChIInChI=1S/C25H25NO6/c1-31-23(29)13-21(17-6-8-19(27)9-7-17)25-24(30)22(28)12-20(32-25)15-26-11-10-16-4-2-3-5-18(16)14-26/h2-9,12,21,27,30H,10-11,13-15H2,1H3/t21-/m1/s1
InChIKeyZJVLATXTJGAQEE-OAQYLSRUSA-N
MW435.48 g/mol
LogP3.30
Rot. Bonds6

About methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate

methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 125430087) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
PubChem CID125430087
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namemethyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O
InChIInChI=1S/C25H25NO6/c1-31-23(29)13-21(17-6-8-19(27)9-7-17)25-24(30)22(28)12-20(32-25)15-26-11-10-16-4-2-3-5-18(16)14-26/h2-9,12,21,27,30H,10-11,13-15H2,1H3/t21-/m1/s1
InChIKeyZJVLATXTJGAQEE-OAQYLSRUSA-N
XLogP3.30
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 125428405
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
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
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
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
methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl (3R)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(1-propan-2-ylpyrazol-4-yl)propanoate
CID 125123255
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
CID 125432469

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate (CID 125430087) is methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(O)cc1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O.
What is the InChIKey of methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ZJVLATXTJGAQEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25NO6/c1-31-23(29)13-21(17-6-8-19(27)9-7-17)25-24(30)22(28)12-20(32-25)15-26-11-10-16-4-2-3-5-18(16)14-26/h2-9,12,21,27,30H,10-11,13-15H2,1H3/t21-/m1/s1.
What are the key properties of methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 435.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 125430087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).