4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one

C21H22Cl2N2O — CID 85088213

IUPAC4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one
SMILESCN1C(=O)C(c2ccc(Cl)c(Cl)c2)c2ccccc2C1CN1CCCC1
InChIInChI=1S/C21H22Cl2N2O/c1-24-19(13-25-10-4-5-11-25)15-6-2-3-7-16(15)20(21(24)26)14-8-9-17(22)18(23)12-14/h2-3,6-9,12,19-20H,4-5,10-11,13H2,1H3
InChIKeyQNJJRRASOXFHQC-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.73
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one

4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 85088213) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one
PubChem CID85088213
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one
SMILESCN1C(=O)C(c2ccc(Cl)c(Cl)c2)c2ccccc2C1CN1CCCC1
InChIInChI=1S/C21H22Cl2N2O/c1-24-19(13-25-10-4-5-11-25)15-6-2-3-7-16(15)20(21(24)26)14-8-9-17(22)18(23)12-14/h2-3,6-9,12,19-20H,4-5,10-11,13H2,1H3
InChIKeyQNJJRRASOXFHQC-UHFFFAOYSA-N
XLogP4.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one (CID 85088213) is 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one is CN1C(=O)C(c2ccc(Cl)c(Cl)c2)c2ccccc2C1CN1CCCC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is QNJJRRASOXFHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-24-19(13-25-10-4-5-11-25)15-6-2-3-7-16(15)20(21(24)26)14-8-9-17(22)18(23)12-14/h2-3,6-9,12,19-20H,4-5,10-11,13H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one?
4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 389.33 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 85088213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).