1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C20H21Cl3N2O — CID 67869400

IUPAC1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESCN(C)CC1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2ccc(Cl)cc21
InChIInChI=1S/C20H21Cl3N2O/c1-25(2)12-20(16-11-15(21)5-4-14(16)7-8-24-20)19(26)10-13-3-6-17(22)18(23)9-13/h3-6,9,11,24H,7-8,10,12H2,1-2H3
InChIKeyNDJPYGRKFADNHT-UHFFFAOYSA-N
MW411.76 g/mol
LogP4.36
Rot. Bonds5

About 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 67869400) has the molecular formula C20H21Cl3N2O and a molecular weight of 411.76 g/mol. Its IUPAC name is 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone
PubChem CID67869400
Molecular FormulaC20H21Cl3N2O
Molecular Weight411.76 g/mol
Exact Mass410.07
IUPAC Name1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone
SMILESCN(C)CC1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2ccc(Cl)cc21
InChIInChI=1S/C20H21Cl3N2O/c1-25(2)12-20(16-11-15(21)5-4-14(16)7-8-24-20)19(26)10-13-3-6-17(22)18(23)9-13/h3-6,9,11,24H,7-8,10,12H2,1-2H3
InChIKeyNDJPYGRKFADNHT-UHFFFAOYSA-N
XLogP4.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 67869400) is 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone is CN(C)CC1(C(=O)Cc2ccc(Cl)c(Cl)c2)NCCc2ccc(Cl)cc21.
What is the InChIKey of 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
The InChIKey is NDJPYGRKFADNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O/c1-25(2)12-20(16-11-15(21)5-4-14(16)7-8-24-20)19(26)10-13-3-6-17(22)18(23)9-13/h3-6,9,11,24H,7-8,10,12H2,1-2H3.
What are the key properties of 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone?
1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 411.76 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-1-[(dimethylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 67869400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).