2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H26Cl2N2OS — CID 15005463

IUPAC2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1
InChIInChI=1S/C23H26Cl2N2OS/c1-29-22-6-4-5-17-18(22)9-12-27(21(17)15-26-10-2-3-11-26)23(28)14-16-7-8-19(24)20(25)13-16/h4-8,13,21H,2-3,9-12,14-15H2,1H3
InChIKeyZVPRPDZTSIAALA-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.48
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 15005463) has the molecular formula C23H26Cl2N2OS and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID15005463
Molecular FormulaC23H26Cl2N2OS
Molecular Weight449.45 g/mol
Exact Mass448.11
IUPAC Name2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCSc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1
InChIInChI=1S/C23H26Cl2N2OS/c1-29-22-6-4-5-17-18(22)9-12-27(21(17)15-26-10-2-3-11-26)23(28)14-16-7-8-19(24)20(25)13-16/h4-8,13,21H,2-3,9-12,14-15H2,1H3
InChIKeyZVPRPDZTSIAALA-UHFFFAOYSA-N
XLogP5.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 15005463) is 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CSc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C2CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ZVPRPDZTSIAALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2OS/c1-29-22-6-4-5-17-18(22)9-12-27(21(17)15-26-10-2-3-11-26)23(28)14-16-7-8-19(24)20(25)13-16/h4-8,13,21H,2-3,9-12,14-15H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 449.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[5-methylsulfanyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 15005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).