2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide

C23H27Cl2N3O3S — CID 158176329

IUPAC2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(C3CC(C(N)=O)CCN3S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H27Cl2N3O3S/c1-27-12-19(18-10-17(24)11-21(25)20(18)13-27)14-3-5-15(6-4-14)22-9-16(23(26)29)7-8-28(22)32(2,30)31/h3-6,10-11,16,19,22H,7-9,12-13H2,1-2H3,(H2,26,29)
InChIKeyFYASBSPWMKQQNR-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide

2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 158176329) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID158176329
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC Name2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(C3CC(C(N)=O)CCN3S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H27Cl2N3O3S/c1-27-12-19(18-10-17(24)11-21(25)20(18)13-27)14-3-5-15(6-4-14)22-9-16(23(26)29)7-8-28(22)32(2,30)31/h3-6,10-11,16,19,22H,7-9,12-13H2,1-2H3,(H2,26,29)
InChIKeyFYASBSPWMKQQNR-UHFFFAOYSA-N
XLogP3.77
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 20806516
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 159674949
4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonyl chloride;hydrochloride
CID 135207528
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-methylsulfanylbenzenesulfonamide
CID 138593305
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,3,3-trimethylurea
CID 22386870
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 158176329) is 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(C3CC(C(N)=O)CCN3S(C)(=O)=O)cc2)C1.
What is the InChIKey of 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is FYASBSPWMKQQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c1-27-12-19(18-10-17(24)11-21(25)20(18)13-27)14-3-5-15(6-4-14)22-9-16(23(26)29)7-8-28(22)32(2,30)31/h3-6,10-11,16,19,22H,7-9,12-13H2,1-2H3,(H2,26,29).
What are the key properties of 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide?
2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 496.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 158176329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).