6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C18H19NO4 — CID 123462493

IUPAC6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)NC(C(=O)O)C2
InChIInChI=1S/C18H19NO4/c1-22-15-9-12-8-14(18(20)21)19-17(11-6-4-3-5-7-11)13(12)10-16(15)23-2/h3-7,9-10,14,17,19H,8H2,1-2H3,(H,20,21)
InChIKeyWZMLWLWLTRNYIH-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.39
Rot. Bonds4

About 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 123462493) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID123462493
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)NC(C(=O)O)C2
InChIInChI=1S/C18H19NO4/c1-22-15-9-12-8-14(18(20)21)19-17(11-6-4-3-5-7-11)13(12)10-16(15)23-2/h3-7,9-10,14,17,19H,8H2,1-2H3,(H,20,21)
InChIKeyWZMLWLWLTRNYIH-UHFFFAOYSA-N
XLogP2.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 72998904
(1R,3R)-3-ethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228516
6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23356112
methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 142501019
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
(2R,4R)-6,7-dimethoxy-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 15657175
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
2-[(1R,3S)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole
CID 57498442
(4S,6R)-4-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908247
1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123378457
(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 907958
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 123462493) is 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)C(c1ccccc1)NC(C(=O)O)C2.
What is the InChIKey of 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is WZMLWLWLTRNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-15-9-12-8-14(18(20)21)19-17(11-6-4-3-5-7-11)13(12)10-16(15)23-2/h3-7,9-10,14,17,19H,8H2,1-2H3,(H,20,21).
What are the key properties of 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 123462493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).