2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C30H33N3O4 — CID 2770390

IUPAC2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2
InChIKeyYRMGKUZRKWDWIE-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.22
Rot. Bonds10

About 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2770390) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2770390
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2
InChIKeyYRMGKUZRKWDWIE-UHFFFAOYSA-N
XLogP3.22
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 2770390) is 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YRMGKUZRKWDWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2.
What are the key properties of 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 499.61 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2770390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).