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

C15H22N2O4 — CID 63028126

IUPAC2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESCOc1cc2c(cc1OC)CN(CCC(N)C(=O)O)CC2
InChIInChI=1S/C15H22N2O4/c1-20-13-7-10-3-5-17(6-4-12(16)15(18)19)9-11(10)8-14(13)21-2/h7-8,12H,3-6,9,16H2,1-2H3,(H,18,19)
InChIKeyRPKTYRCKSDXPHN-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.86
Rot. Bonds6

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

2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (PubChem CID 63028126) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
PubChem CID63028126
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESCOc1cc2c(cc1OC)CN(CCC(N)C(=O)O)CC2
InChIInChI=1S/C15H22N2O4/c1-20-13-7-10-3-5-17(6-4-12(16)15(18)19)9-11(10)8-14(13)21-2/h7-8,12H,3-6,9,16H2,1-2H3,(H,18,19)
InChIKeyRPKTYRCKSDXPHN-UHFFFAOYSA-N
XLogP0.86
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 64819613
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpropan-1-ol
CID 11290357
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
(2R)-2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 103793923

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The IUPAC name of 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (CID 63028126) is 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is COc1cc2c(cc1OC)CN(CCC(N)C(=O)O)CC2.
What is the InChIKey of 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The InChIKey is RPKTYRCKSDXPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-13-7-10-3-5-17(6-4-12(16)15(18)19)9-11(10)8-14(13)21-2/h7-8,12H,3-6,9,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 63028126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).