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

C23H25N3O5 — CID 125428405

IUPACmethyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O
InChIInChI=1S/C23H25N3O5/c1-25-12-17(11-24-25)19(10-21(28)30-2)23-22(29)20(27)9-18(31-23)14-26-8-7-15-5-3-4-6-16(15)13-26/h3-6,9,11-12,19,29H,7-8,10,13-14H2,1-2H3/t19-/m1/s1
InChIKeyJKWDAZVOPMOELR-LJQANCHMSA-N
MW423.47 g/mol
LogP2.33
Rot. Bonds6

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

methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 125428405) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID125428405
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O
InChIInChI=1S/C23H25N3O5/c1-25-12-17(11-24-25)19(10-21(28)30-2)23-22(29)20(27)9-18(31-23)14-26-8-7-15-5-3-4-6-16(15)13-26/h3-6,9,11-12,19,29H,7-8,10,13-14H2,1-2H3/t19-/m1/s1
InChIKeyJKWDAZVOPMOELR-LJQANCHMSA-N
XLogP2.33
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 125430087
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
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-[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-[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-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71706667
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 95792126
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 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632

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-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of 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) is methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate is COC(=O)C[C@H](c1cnn(C)c1)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-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is JKWDAZVOPMOELR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-25-12-17(11-24-25)19(10-21(28)30-2)23-22(29)20(27)9-18(31-23)14-26-8-7-15-5-3-4-6-16(15)13-26/h3-6,9,11-12,19,29H,7-8,10,13-14H2,1-2H3/t19-/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-(1-methylpyrazol-4-yl)propanoate?
methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 125428405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).