3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C22H25Cl2N3O — CID 22029331

IUPAC3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25Cl2N3O/c23-19-6-3-7-20(22(19)24)26-14-12-25(13-15-26)10-9-21(28)27-11-8-17-4-1-2-5-18(17)16-27/h1-7H,8-16H2
InChIKeyDNTBKMJDCRVWKV-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.09
Rot. Bonds4

About 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 22029331) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID22029331
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25Cl2N3O/c23-19-6-3-7-20(22(19)24)26-14-12-25(13-15-26)10-9-21(28)27-11-8-17-4-1-2-5-18(17)16-27/h1-7H,8-16H2
InChIKeyDNTBKMJDCRVWKV-UHFFFAOYSA-N
XLogP4.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 22029307
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029300
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069399
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
CID 3982950
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024396
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024404
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 22029331) is 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is DNTBKMJDCRVWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c23-19-6-3-7-20(22(19)24)26-14-12-25(13-15-26)10-9-21(28)27-11-8-17-4-1-2-5-18(17)16-27/h1-7H,8-16H2.
What are the key properties of 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 418.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 22029331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).