2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C29H32ClN3O5 — CID 15945738

IUPAC2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIInChI=1S/C29H31N3O5.ClH/c1-20(33)21-8-10-24(11-9-21)37-19-23(34)18-31-14-12-30(13-15-31)16-17-32-28(35)25-6-2-4-22-5-3-7-26(27(22)25)29(32)36;/h2-11,23,34H,12-19H2,1H3;1H
InChIKeyABWUXDIITPHOHK-UHFFFAOYSA-N
MW538.04 g/mol
LogP3.12
Rot. Bonds9

About 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 15945738) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
PubChem CID15945738
Molecular FormulaC29H32ClN3O5
Molecular Weight538.04 g/mol
Exact Mass537.20
IUPAC Name2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCC(=O)c1ccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIInChI=1S/C29H31N3O5.ClH/c1-20(33)21-8-10-24(11-9-21)37-19-23(34)18-31-14-12-30(13-15-31)16-17-32-28(35)25-6-2-4-22-5-3-7-26(27(22)25)29(32)36;/h2-11,23,34H,12-19H2,1H3;1H
InChIKeyABWUXDIITPHOHK-UHFFFAOYSA-N
XLogP3.12
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.04
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 15945738) is 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is CC(=O)c1ccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl.
What is the InChIKey of 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The InChIKey is ABWUXDIITPHOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5.ClH/c1-20(33)21-8-10-24(11-9-21)37-19-23(34)18-31-14-12-30(13-15-31)16-17-32-28(35)25-6-2-4-22-5-3-7-26(27(22)25)29(32)36;/h2-11,23,34H,12-19H2,1H3;1H.
What are the key properties of 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 538.04 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(4-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 15945738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).