2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C19H19NO5 — CID 15487827

IUPAC2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-24-18(22)17-10-14-7-8-16(21)9-15(14)11-20(17)19(23)25-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3/t17-/m0/s1
InChIKeyUYCVZOLLNMIUAU-KRWDZBQOSA-N
MW341.36 g/mol
LogP2.63
Rot. Bonds3

About 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 15487827) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID15487827
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-24-18(22)17-10-14-7-8-16(21)9-15(14)11-20(17)19(23)25-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3/t17-/m0/s1
InChIKeyUYCVZOLLNMIUAU-KRWDZBQOSA-N
XLogP2.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
3-O-benzyl 2-O-tert-butyl (3S)-7-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 68715090
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101406468
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 15487827) is 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is UYCVZOLLNMIUAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-18(22)17-10-14-7-8-16(21)9-15(14)11-20(17)19(23)25-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 15487827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).