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

C29H33N3O4 — CID 30723563

IUPAC2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C29H33N3O4/c1-20-15-21(2)17-24(16-20)36-19-23(33)18-31-11-9-30(10-12-31)13-14-32-28(34)25-7-3-5-22-6-4-8-26(27(22)25)29(32)35/h3-8,15-17,23,33H,9-14,18-19H2,1-2H3/t23-/m0/s1
InChIKeyVAEMEVUJAKUWSL-QHCPKHFHSA-N
MW487.60 g/mol
LogP3.11
Rot. Bonds8

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

2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 30723563) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID30723563
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C29H33N3O4/c1-20-15-21(2)17-24(16-20)36-19-23(33)18-31-11-9-30(10-12-31)13-14-32-28(34)25-7-3-5-22-6-4-8-26(27(22)25)29(32)35/h3-8,15-17,23,33H,9-14,18-19H2,1-2H3/t23-/m0/s1
InChIKeyVAEMEVUJAKUWSL-QHCPKHFHSA-N
XLogP3.11
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4101267
2-[2-[4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723556
2-[2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4580819
2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892067
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30652009
2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5187268
2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 56724978
2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 92945164
2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride
CID 53347418
2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
CID 21237516
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 4671481

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 30723563) is 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is Cc1cc(C)cc(OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VAEMEVUJAKUWSL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-15-21(2)17-24(16-20)36-19-23(33)18-31-11-9-30(10-12-31)13-14-32-28(34)25-7-3-5-22-6-4-8-26(27(22)25)29(32)35/h3-8,15-17,23,33H,9-14,18-19H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 487.60 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 30723563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).