2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C29H34ClN3O4 — CID 11979309

IUPAC2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCc1ccc(C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIInChI=1S/C29H33N3O4.ClH/c1-20-9-10-21(2)26(17-20)36-19-23(33)18-31-13-11-30(12-14-31)15-16-32-28(34)24-7-3-5-22-6-4-8-25(27(22)24)29(32)35;/h3-10,17,23,33H,11-16,18-19H2,1-2H3;1H
InChIKeyFQPYGYUNXZLRQB-UHFFFAOYSA-N
MW524.06 g/mol
LogP3.53
Rot. Bonds8

About 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 11979309) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
PubChem CID11979309
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC Name2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCc1ccc(C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIInChI=1S/C29H33N3O4.ClH/c1-20-9-10-21(2)26(17-20)36-19-23(33)18-31-13-11-30(12-14-31)15-16-32-28(34)24-7-3-5-22-6-4-8-25(27(22)24)29(32)35;/h3-10,17,23,33H,11-16,18-19H2,1-2H3;1H
InChIKeyFQPYGYUNXZLRQB-UHFFFAOYSA-N
XLogP3.53
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 11979309) is 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is Cc1ccc(C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl.
What is the InChIKey of 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The InChIKey is FQPYGYUNXZLRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.ClH/c1-20-9-10-21(2)26(17-20)36-19-23(33)18-31-13-11-30(12-14-31)15-16-32-28(34)24-7-3-5-22-6-4-8-25(27(22)24)29(32)35;/h3-10,17,23,33H,11-16,18-19H2,1-2H3;1H.
What are the key properties of 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 524.06 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 11979309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).