3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid

C16H23NO4 — CID 23009442

IUPAC3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)C(C)(CCC(=O)O)NC(C)C2
InChIInChI=1S/C16H23NO4/c1-10-7-11-8-13(20-3)14(21-4)9-12(11)16(2,17-10)6-5-15(18)19/h8-10,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyZKVNVOOHSXLBLL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.32
Rot. Bonds5

About 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid

3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid (PubChem CID 23009442) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid
PubChem CID23009442
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid
SMILESCOc1cc2c(cc1OC)C(C)(CCC(=O)O)NC(C)C2
InChIInChI=1S/C16H23NO4/c1-10-7-11-8-13(20-3)14(21-4)9-12(11)16(2,17-10)6-5-15(18)19/h8-10,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyZKVNVOOHSXLBLL-UHFFFAOYSA-N
XLogP2.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid?
The IUPAC name of 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid (CID 23009442) is 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid.
What is the SMILES notation for 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid?
The canonical SMILES for 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid is COc1cc2c(cc1OC)C(C)(CCC(=O)O)NC(C)C2.
What is the InChIKey of 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid?
The InChIKey is ZKVNVOOHSXLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-7-11-8-13(20-3)14(21-4)9-12(11)16(2,17-10)6-5-15(18)19/h8-10,17H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid?
3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid is sourced from PubChem (CID 23009442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).