3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone

C23H28N2O3S — CID 51415840

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)C1
InChIInChI=1S/C23H28N2O3S/c1-17-13-18(2)15-25(14-17)29(27,28)22-9-7-20(8-10-22)23(26)24-12-11-19-5-3-4-6-21(19)16-24/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeySCBXZWMDUKBVMO-QZTJIDSGSA-N
MW412.56 g/mol
LogP3.55
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone (PubChem CID 51415840) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
PubChem CID51415840
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)C1
InChIInChI=1S/C23H28N2O3S/c1-17-13-18(2)15-25(14-17)29(27,28)22-9-7-20(8-10-22)23(26)24-12-11-19-5-3-4-6-21(19)16-24/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeySCBXZWMDUKBVMO-QZTJIDSGSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone 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

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 7092245
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89237097
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42904877

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone (CID 51415840) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The InChIKey is SCBXZWMDUKBVMO-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-13-18(2)15-25(14-17)29(27,28)22-9-7-20(8-10-22)23(26)24-12-11-19-5-3-4-6-21(19)16-24/h3-10,17-18H,11-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone has a molecular weight of 412.56 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 51415840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).