2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C31H31N3O4 — CID 4100896

IUPAC2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H31N3O4/c35-25(21-38-26-12-11-22-5-1-2-6-24(22)19-26)20-33-15-13-32(14-16-33)17-18-34-30(36)27-9-3-7-23-8-4-10-28(29(23)27)31(34)37/h1-12,19,25,35H,13-18,20-21H2
InChIKeyRIOPHIYNQOGISJ-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.65
Rot. Bonds8

About 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 4100896) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID4100896
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H31N3O4/c35-25(21-38-26-12-11-22-5-1-2-6-24(22)19-26)20-33-15-13-32(14-16-33)17-18-34-30(36)27-9-3-7-23-8-4-10-28(29(23)27)31(34)37/h1-12,19,25,35H,13-18,20-21H2
InChIKeyRIOPHIYNQOGISJ-UHFFFAOYSA-N
XLogP3.65
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.65
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-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 4100896) is 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is RIOPHIYNQOGISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c35-25(21-38-26-12-11-22-5-1-2-6-24(22)19-26)20-33-15-13-32(14-16-33)17-18-34-30(36)27-9-3-7-23-8-4-10-28(29(23)27)31(34)37/h1-12,19,25,35H,13-18,20-21H2.
What are the key properties of 2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-(2-hydroxy-3-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 509.61 g/mol, XLogP of 3.65, 8 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-naphthalen-2-yloxypropyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4100896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).