2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C23H28ClN3O — CID 25256815

IUPAC2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O/c24-21-9-3-4-10-22(21)26-17-15-25(16-18-26)12-5-6-13-27-14-11-19-7-1-2-8-20(19)23(27)28/h1-4,7-10H,5-6,11-18H2
InChIKeyICXGSSKPPOBXQR-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.94
Rot. Bonds6

About 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25256815) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25256815
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O/c24-21-9-3-4-10-22(21)26-17-15-25(16-18-26)12-5-6-13-27-14-11-19-7-1-2-8-20(19)23(27)28/h1-4,7-10H,5-6,11-18H2
InChIKeyICXGSSKPPOBXQR-UHFFFAOYSA-N
XLogP3.94
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 25256815) is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ICXGSSKPPOBXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c24-21-9-3-4-10-22(21)26-17-15-25(16-18-26)12-5-6-13-27-14-11-19-7-1-2-8-20(19)23(27)28/h1-4,7-10H,5-6,11-18H2.
What are the key properties of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 397.95 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25256815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).