N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide

C23H32N2O3S — CID 16930983

IUPACN-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1
InChIInChI=1S/C23H32N2O3S/c1-2-7-29(27,28)25-6-5-19-3-4-21(11-20(19)15-25)24-22(26)23-12-16-8-17(13-23)10-18(9-16)14-23/h3-4,11,16-18H,2,5-10,12-15H2,1H3,(H,24,26)
InChIKeyWQKPJQIQJYLCDR-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.94
Rot. Bonds5

About N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide

N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide (PubChem CID 16930983) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
PubChem CID16930983
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1
InChIInChI=1S/C23H32N2O3S/c1-2-7-29(27,28)25-6-5-19-3-4-21(11-20(19)15-25)24-22(26)23-12-16-8-17(13-23)10-18(9-16)14-23/h3-4,11,16-18H,2,5-10,12-15H2,1H3,(H,24,26)
InChIKeyWQKPJQIQJYLCDR-UHFFFAOYSA-N
XLogP3.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide 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

methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16931008
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16930858
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887

Frequently Asked Questions

What is the IUPAC name of N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide?
The IUPAC name of N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide (CID 16930983) is N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2C1.
What is the InChIKey of N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide?
The InChIKey is WQKPJQIQJYLCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-2-7-29(27,28)25-6-5-19-3-4-21(11-20(19)15-25)24-22(26)23-12-16-8-17(13-23)10-18(9-16)14-23/h3-4,11,16-18H,2,5-10,12-15H2,1H3,(H,24,26).
What are the key properties of N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide?
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide is sourced from PubChem (CID 16930983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).