3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide

C16H24N2O5S — CID 26509484

IUPAC3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide
SMILESCOc1cc2c(cc1OC)CN(CCS(=O)(=O)CCC(N)=O)CC2
InChIInChI=1S/C16H24N2O5S/c1-22-14-9-12-3-5-18(11-13(12)10-15(14)23-2)6-8-24(20,21)7-4-16(17)19/h9-10H,3-8,11H2,1-2H3,(H2,17,19)
InChIKeyAUURLVIKTUVESH-UHFFFAOYSA-N
MW356.44 g/mol
LogP0.35
Rot. Bonds8

About 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide

3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide (PubChem CID 26509484) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide
PubChem CID26509484
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide
SMILESCOc1cc2c(cc1OC)CN(CCS(=O)(=O)CCC(N)=O)CC2
InChIInChI=1S/C16H24N2O5S/c1-22-14-9-12-3-5-18(11-13(12)10-15(14)23-2)6-8-24(20,21)7-4-16(17)19/h9-10H,3-8,11H2,1-2H3,(H2,17,19)
InChIKeyAUURLVIKTUVESH-UHFFFAOYSA-N
XLogP0.35
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
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)acetohydrazide
CID 30617763
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
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
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 75488987
3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 143275319
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109031254
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 75488986
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 27197013

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide (CID 26509484) is 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide is COc1cc2c(cc1OC)CN(CCS(=O)(=O)CCC(N)=O)CC2.
What is the InChIKey of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide?
The InChIKey is AUURLVIKTUVESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-22-14-9-12-3-5-18(11-13(12)10-15(14)23-2)6-8-24(20,21)7-4-16(17)19/h9-10H,3-8,11H2,1-2H3,(H2,17,19).
What are the key properties of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide?
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide has a molecular weight of 356.44 g/mol, XLogP of 0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfonyl]propanamide is sourced from PubChem (CID 26509484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).