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

C15H19NO5 — CID 23356112

IUPAC6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCC(=O)C1NC(C(=O)O)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C15H19NO5/c1-4-11(17)14-9-7-13(21-3)12(20-2)6-8(9)5-10(16-14)15(18)19/h6-7,10,14,16H,4-5H2,1-3H3,(H,18,19)
InChIKeyOZJSTAOATQFQCN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.32
Rot. Bonds5

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

6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 23356112) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID23356112
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCCC(=O)C1NC(C(=O)O)Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C15H19NO5/c1-4-11(17)14-9-7-13(21-3)12(20-2)6-8(9)5-10(16-14)15(18)19/h6-7,10,14,16H,4-5H2,1-3H3,(H,18,19)
InChIKeyOZJSTAOATQFQCN-UHFFFAOYSA-N
XLogP1.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493
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
ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 15269937
2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19576217
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
ethyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 13406909
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
CID 122234873
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 23356112) is 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CCC(=O)C1NC(C(=O)O)Cc2cc(OC)c(OC)cc21.
What is the InChIKey of 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is OZJSTAOATQFQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-11(17)14-9-7-13(21-3)12(20-2)6-8(9)5-10(16-14)15(18)19/h6-7,10,14,16H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23356112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).