2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid

C17H25NO5 — CID 154763079

IUPAC2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid
SMILESCOc1ccc(OC)c2c1CN(C(CC(C)C)C(=O)O)CC2O
InChIInChI=1S/C17H25NO5/c1-10(2)7-12(17(20)21)18-8-11-14(22-3)5-6-15(23-4)16(11)13(19)9-18/h5-6,10,12-13,19H,7-9H2,1-4H3,(H,20,21)
InChIKeyNMTBGBLUZYHDRD-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.05
Rot. Bonds6

About 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid

2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid (PubChem CID 154763079) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid
PubChem CID154763079
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid
SMILESCOc1ccc(OC)c2c1CN(C(CC(C)C)C(=O)O)CC2O
InChIInChI=1S/C17H25NO5/c1-10(2)7-12(17(20)21)18-8-11-14(22-3)5-6-15(23-4)16(11)13(19)9-18/h5-6,10,12-13,19H,7-9H2,1-4H3,(H,20,21)
InChIKeyNMTBGBLUZYHDRD-UHFFFAOYSA-N
XLogP2.05
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoic acid
CID 167775885
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
(4S)-5,8-dimethoxy-2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 94103741
(4R)-5,8-dimethoxy-2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 98718134
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid?
The IUPAC name of 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid (CID 154763079) is 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid is COc1ccc(OC)c2c1CN(C(CC(C)C)C(=O)O)CC2O.
What is the InChIKey of 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid?
The InChIKey is NMTBGBLUZYHDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-10(2)7-12(17(20)21)18-8-11-14(22-3)5-6-15(23-4)16(11)13(19)9-18/h5-6,10,12-13,19H,7-9H2,1-4H3,(H,20,21).
What are the key properties of 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid?
2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid is sourced from PubChem (CID 154763079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).