2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride

C23H27Cl3N2O2 — CID 22168020

IUPAC2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc2c(c1)C(CN1CCCC1)(C(=O)Cc1ccc(Cl)c(Cl)c1)NCC2.Cl
InChIInChI=1S/C23H26Cl2N2O2.ClH/c1-29-18-6-5-17-8-9-26-23(19(17)14-18,15-27-10-2-3-11-27)22(28)13-16-4-7-20(24)21(25)12-16;/h4-7,12,14,26H,2-3,8-11,13,15H2,1H3;1H
InChIKeyFGTCFWGDVXDDJF-UHFFFAOYSA-N
MW469.84 g/mol
LogP4.67
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride (PubChem CID 22168020) has the molecular formula C23H27Cl3N2O2 and a molecular weight of 469.84 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
PubChem CID22168020
Molecular FormulaC23H27Cl3N2O2
Molecular Weight469.84 g/mol
Exact Mass468.11
IUPAC Name2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride
SMILESCOc1ccc2c(c1)C(CN1CCCC1)(C(=O)Cc1ccc(Cl)c(Cl)c1)NCC2.Cl
InChIInChI=1S/C23H26Cl2N2O2.ClH/c1-29-18-6-5-17-8-9-26-23(19(17)14-18,15-27-10-2-3-11-27)22(28)13-16-4-7-20(24)21(25)12-16;/h4-7,12,14,26H,2-3,8-11,13,15H2,1H3;1H
InChIKeyFGTCFWGDVXDDJF-UHFFFAOYSA-N
XLogP4.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride (CID 22168020) is 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride is COc1ccc2c(c1)C(CN1CCCC1)(C(=O)Cc1ccc(Cl)c(Cl)c1)NCC2.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
The InChIKey is FGTCFWGDVXDDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2.ClH/c1-29-18-6-5-17-8-9-26-23(19(17)14-18,15-27-10-2-3-11-27)22(28)13-16-4-7-20(24)21(25)12-16;/h4-7,12,14,26H,2-3,8-11,13,15H2,1H3;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride has a molecular weight of 469.84 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[7-methoxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-isoquinolin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 22168020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).