3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone

C23H29N2OS+ — CID 7333412

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCSc1ccc(C[NH+]2CCC[C@@H](C(=O)N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C23H28N2OS/c1-27-22-10-8-18(9-11-22)15-24-13-4-7-21(16-24)23(26)25-14-12-19-5-2-3-6-20(19)17-25/h2-3,5-6,8-11,21H,4,7,12-17H2,1H3/p+1/t21-/m1/s1
InChIKeyYAYSZURNRPQFTO-OAQYLSRUSA-O
MW381.56 g/mol
LogP2.79
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 7333412) has the molecular formula C23H29N2OS+ and a molecular weight of 381.56 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID7333412
Molecular FormulaC23H29N2OS+
Molecular Weight381.56 g/mol
Exact Mass381.20
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCSc1ccc(C[NH+]2CCC[C@@H](C(=O)N3CCc4ccccc4C3)C2)cc1
InChIInChI=1S/C23H28N2OS/c1-27-22-10-8-18(9-11-22)15-24-13-4-7-21(16-24)23(26)25-14-12-19-5-2-3-6-20(19)17-25/h2-3,5-6,8-11,21H,4,7,12-17H2,1H3/p+1/t21-/m1/s1
InChIKeyYAYSZURNRPQFTO-OAQYLSRUSA-O
XLogP2.79
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4871852
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7344136
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 1400992
[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4921693
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 7333412) is 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone is CSc1ccc(C[NH+]2CCC[C@@H](C(=O)N3CCc4ccccc4C3)C2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is YAYSZURNRPQFTO-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H28N2OS/c1-27-22-10-8-18(9-11-22)15-24-13-4-7-21(16-24)23(26)25-14-12-19-5-2-3-6-20(19)17-25/h2-3,5-6,8-11,21H,4,7,12-17H2,1H3/p+1/t21-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 381.56 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 7333412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).