ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H23NO5 — CID 7055271

IUPACethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(O)cc2[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C20H23NO5/c1-3-26-20(24)21-9-8-14-11-19(25-2)18(23)12-16(14)17(21)10-13-4-6-15(22)7-5-13/h4-7,11-12,17,22-23H,3,8-10H2,1-2H3/t17-/m1/s1
InChIKeyBLJGDPOKAVZETG-QGZVFWFLSA-N
MW357.41 g/mol
LogP3.40
Rot. Bonds4

About ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 7055271) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID7055271
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2cc(OC)c(O)cc2[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C20H23NO5/c1-3-26-20(24)21-9-8-14-11-19(25-2)18(23)12-16(14)17(21)10-13-4-6-15(22)7-5-13/h4-7,11-12,17,22-23H,3,8-10H2,1-2H3/t17-/m1/s1
InChIKeyBLJGDPOKAVZETG-QGZVFWFLSA-N
XLogP3.40
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
1-[(3,4-dichlorophenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 22643301
4-[(7-methoxy-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 11666529
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
ethyl 8-[(4-hydroxyphenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 15471904
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 170871549
ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 102479776
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742754
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163034539

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 7055271) is ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2cc(OC)c(O)cc2[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BLJGDPOKAVZETG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-26-20(24)21-9-8-14-11-19(25-2)18(23)12-16(14)17(21)10-13-4-6-15(22)7-5-13/h4-7,11-12,17,22-23H,3,8-10H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 7055271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).