2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one

C22H25Cl2N3O — CID 44582490

IUPAC2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H25Cl2N3O/c23-19-7-3-8-20(21(19)24)26-15-13-25(14-16-26)10-4-11-27-12-9-17-5-1-2-6-18(17)22(27)28/h1-3,5-8H,4,9-16H2
InChIKeyUSBLCVIHRKORFG-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.20
Rot. Bonds5

About 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one

2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 44582490) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
PubChem CID44582490
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H25Cl2N3O/c23-19-7-3-8-20(21(19)24)26-15-13-25(14-16-26)10-4-11-27-12-9-17-5-1-2-6-18(17)22(27)28/h1-3,5-8H,4,9-16H2
InChIKeyUSBLCVIHRKORFG-UHFFFAOYSA-N
XLogP4.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one (CID 44582490) is 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is USBLCVIHRKORFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c23-19-7-3-8-20(21(19)24)26-15-13-25(14-16-26)10-4-11-27-12-9-17-5-1-2-6-18(17)22(27)28/h1-3,5-8H,4,9-16H2.
What are the key properties of 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one?
2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 418.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44582490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).