5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C30H29NO2S — CID 58318063

IUPAC5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(Cc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H29NO2S/c1-22-11-12-23(19-27-9-6-10-28-21-31(34(2,32)33)18-17-29(27)28)20-30(22)26-15-13-25(14-16-26)24-7-4-3-5-8-24/h3-16,20H,17-19,21H2,1-2H3
InChIKeyCVHQFEIWGKAQMQ-UHFFFAOYSA-N
MW467.63 g/mol
LogP6.24
Rot. Bonds5

About 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 58318063) has the molecular formula C30H29NO2S and a molecular weight of 467.63 g/mol. Its IUPAC name is 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID58318063
Molecular FormulaC30H29NO2S
Molecular Weight467.63 g/mol
Exact Mass467.19
IUPAC Name5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(Cc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H29NO2S/c1-22-11-12-23(19-27-9-6-10-28-21-31(34(2,32)33)18-17-29(27)28)20-30(22)26-15-13-25(14-16-26)24-7-4-3-5-8-24/h3-16,20H,17-19,21H2,1-2H3
InChIKeyCVHQFEIWGKAQMQ-UHFFFAOYSA-N
XLogP6.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile
CID 58317942
5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 58318019
N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318005
N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318025
N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318146
N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317924
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
CID 154079409
4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile
CID 57493225
1-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
CID 58318148
N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317989
3-(3-isoquinolin-3-yl-4-methylphenyl)-6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 142787081

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 58318063) is 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(Cc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CVHQFEIWGKAQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO2S/c1-22-11-12-23(19-27-9-6-10-28-21-31(34(2,32)33)18-17-29(27)28)20-30(22)26-15-13-25(14-16-26)24-7-4-3-5-8-24/h3-16,20H,17-19,21H2,1-2H3.
What are the key properties of 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 467.63 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 58318063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).