3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid

C14H21NO4S — CID 143275319

IUPAC3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
SMILESCOc1cc2c(cc1C)CCN(CCCS(=O)(=O)O)C2
InChIInChI=1S/C14H21NO4S/c1-11-8-12-4-6-15(5-3-7-20(16,17)18)10-13(12)9-14(11)19-2/h8-9H,3-7,10H2,1-2H3,(H,16,17,18)
InChIKeyONUKLNJHSUOFAL-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.64
Rot. Bonds5

About 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid

3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid (PubChem CID 143275319) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
PubChem CID143275319
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
SMILESCOc1cc2c(cc1C)CCN(CCCS(=O)(=O)O)C2
InChIInChI=1S/C14H21NO4S/c1-11-8-12-4-6-15(5-3-7-20(16,17)18)10-13(12)9-14(11)19-2/h8-9H,3-7,10H2,1-2H3,(H,16,17,18)
InChIKeyONUKLNJHSUOFAL-UHFFFAOYSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
CID 141108484
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide
CID 26509484
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409105
4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092141
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092299

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid (CID 143275319) is 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid is COc1cc2c(cc1C)CCN(CCCS(=O)(=O)O)C2.
What is the InChIKey of 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
The InChIKey is ONUKLNJHSUOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-8-12-4-6-15(5-3-7-20(16,17)18)10-13(12)9-14(11)19-2/h8-9H,3-7,10H2,1-2H3,(H,16,17,18).
What are the key properties of 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid has a molecular weight of 299.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 143275319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).