ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

C13H18ClNO4 — CID 13406811

IUPACethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2cc(OC)c(O)cc2CN1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-3-18-13(16)10-4-8-6-12(17-2)11(15)5-9(8)7-14-10;/h5-6,10,14-15H,3-4,7H2,1-2H3;1H
InChIKeyHICNEFQHBKTQPT-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.40
Rot. Bonds3

About ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 13406811) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID13406811
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Nameethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1Cc2cc(OC)c(O)cc2CN1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-3-18-13(16)10-4-8-6-12(17-2)11(15)5-9(8)7-14-10;/h5-6,10,14-15H,3-4,7H2,1-2H3;1H
InChIKeyHICNEFQHBKTQPT-UHFFFAOYSA-N
XLogP1.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride with MolForge

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Related Compounds

(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 7201454
tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 74600462
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
ethyl (3S)-6-methoxy-5-phenoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 146505646
ethyl 8-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54371602
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
methyl (3R)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 67096009
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
ethyl 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 118868692
[(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 39345525

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (CID 13406811) is ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is CCOC(=O)C1Cc2cc(OC)c(O)cc2CN1.Cl.
What is the InChIKey of ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is HICNEFQHBKTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-3-18-13(16)10-4-8-6-12(17-2)11(15)5-9(8)7-14-10;/h5-6,10,14-15H,3-4,7H2,1-2H3;1H.
What are the key properties of ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 13406811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).