methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate

C19H21NO4 — CID 5034241

IUPACmethyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H21NO4/c1-22-16-10-14-8-9-20-18(15(14)11-17(16)23-2)12-4-6-13(7-5-12)19(21)24-3/h4-7,10-11,18,20H,8-9H2,1-3H3
InChIKeyOJFGADPGBIZSJH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.73
Rot. Bonds4

About methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate

methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate (PubChem CID 5034241) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
PubChem CID5034241
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H21NO4/c1-22-16-10-14-8-9-20-18(15(14)11-17(16)23-2)12-4-6-13(7-5-12)19(21)24-3/h4-7,10-11,18,20H,8-9H2,1-3H3
InChIKeyOJFGADPGBIZSJH-UHFFFAOYSA-N
XLogP2.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Almorexant
CID 23727689
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Moexiprilat
CID 55331
Norarmepavine
CID 6999736
Methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 3416224
4-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
CID 317405
(1~{s})-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 639354
(S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44133419
(+-)-Pavine
CID 419775
Act-335827
CID 54765113
3-[2-({[1-(3,4-Dimethoxyphenyl)-3-methylbutyl]amino}-carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016858
3-[2-({[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017116

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate?
The IUPAC name of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate (CID 5034241) is methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate?
The canonical SMILES for methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate is COC(=O)c1ccc(C2NCCc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate?
The InChIKey is OJFGADPGBIZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-16-10-14-8-9-20-18(15(14)11-17(16)23-2)12-4-6-13(7-5-12)19(21)24-3/h4-7,10-11,18,20H,8-9H2,1-3H3.
What are the key properties of methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate?
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate is sourced from PubChem (CID 5034241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).