2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride

C24H29Cl3N2O — CID 19788003

IUPAC2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)c2ccccc21.Cl
InChIInChI=1S/C24H28Cl2N2O.ClH/c1-24(2)16-28(23(29)14-17-9-10-20(25)21(26)13-17)22(15-27-11-5-6-12-27)18-7-3-4-8-19(18)24;/h3-4,7-10,13,22H,5-6,11-12,14-16H2,1-2H3;1H
InChIKeyXDKBNXOQANJBJQ-UHFFFAOYSA-N
MW467.87 g/mol
LogP5.91
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride (PubChem CID 19788003) has the molecular formula C24H29Cl3N2O and a molecular weight of 467.87 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride
PubChem CID19788003
Molecular FormulaC24H29Cl3N2O
Molecular Weight467.87 g/mol
Exact Mass466.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)c2ccccc21.Cl
InChIInChI=1S/C24H28Cl2N2O.ClH/c1-24(2)16-28(23(29)14-17-9-10-20(25)21(26)13-17)22(15-27-11-5-6-12-27)18-7-3-4-8-19(18)24;/h3-4,7-10,13,22H,5-6,11-12,14-16H2,1-2H3;1H
InChIKeyXDKBNXOQANJBJQ-UHFFFAOYSA-N
XLogP5.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.87
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride (CID 19788003) is 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride is CC1(C)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)c2ccccc21.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride?
The InChIKey is XDKBNXOQANJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O.ClH/c1-24(2)16-28(23(29)14-17-9-10-20(25)21(26)13-17)22(15-27-11-5-6-12-27)18-7-3-4-8-19(18)24;/h3-4,7-10,13,22H,5-6,11-12,14-16H2,1-2H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride has a molecular weight of 467.87 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[4,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoquinolin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 19788003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).