N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide

C19H30N2O5S — CID 113153433

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
SMILESCCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)S(C)(=O)=O
InChIInChI=1S/C19H30N2O5S/c1-5-6-7-9-21(27(4,23)24)14-19(22)20-10-8-15-11-17(25-2)18(26-3)12-16(15)13-20/h11-12H,5-10,13-14H2,1-4H3
InChIKeyVYCGZBPJQGTOLI-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.04
Rot. Bonds9

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide (PubChem CID 113153433) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
PubChem CID113153433
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
SMILESCCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)S(C)(=O)=O
InChIInChI=1S/C19H30N2O5S/c1-5-6-7-9-21(27(4,23)24)14-19(22)20-10-8-15-11-17(25-2)18(26-3)12-16(15)13-20/h11-12H,5-10,13-14H2,1-4H3
InChIKeyVYCGZBPJQGTOLI-UHFFFAOYSA-N
XLogP2.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pentylamino)propan-1-one
CID 109031180
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
CID 42708982
N-cyclopropyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113115388
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methoxypropyl)acetamide
CID 113117132
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108965938

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide (CID 113153433) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide is CCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)S(C)(=O)=O.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide?
The InChIKey is VYCGZBPJQGTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-5-6-7-9-21(27(4,23)24)14-19(22)20-10-8-15-11-17(25-2)18(26-3)12-16(15)13-20/h11-12H,5-10,13-14H2,1-4H3.
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide is sourced from PubChem (CID 113153433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).