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

C22H24Cl2N2O2 — CID 19019528

IUPAC2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)C1(CN2CCC(O)C2)NCCc2ccccc21
InChIInChI=1S/C22H24Cl2N2O2/c23-19-6-5-15(11-20(19)24)12-21(28)22(14-26-10-8-17(27)13-26)18-4-2-1-3-16(18)7-9-25-22/h1-6,11,17,25,27H,7-10,12-14H2
InChIKeySPRHDIFRUZWRFE-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.21
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone (PubChem CID 19019528) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
PubChem CID19019528
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)C1(CN2CCC(O)C2)NCCc2ccccc21
InChIInChI=1S/C22H24Cl2N2O2/c23-19-6-5-15(11-20(19)24)12-21(28)22(14-26-10-8-17(27)13-26)18-4-2-1-3-16(18)7-9-25-22/h1-6,11,17,25,27H,7-10,12-14H2
InChIKeySPRHDIFRUZWRFE-UHFFFAOYSA-N
XLogP3.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone (CID 19019528) is 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)C1(CN2CCC(O)C2)NCCc2ccccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
The InChIKey is SPRHDIFRUZWRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c23-19-6-5-15(11-20(19)24)12-21(28)22(14-26-10-8-17(27)13-26)18-4-2-1-3-16(18)7-9-25-22/h1-6,11,17,25,27H,7-10,12-14H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone has a molecular weight of 419.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[1-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 19019528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).