2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C31H37N3O4 — CID 3654892

IUPAC2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C31H37N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-11,18,21,24,35H,12-17,19-20H2,1-3H3
InChIKeyFVKSTSJKKBSPQC-UHFFFAOYSA-N
MW515.65 g/mol
LogP3.93
Rot. Bonds9

About 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3654892) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID3654892
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C31H37N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-11,18,21,24,35H,12-17,19-20H2,1-3H3
InChIKeyFVKSTSJKKBSPQC-UHFFFAOYSA-N
XLogP3.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.93
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-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 3654892) is 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FVKSTSJKKBSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-11,18,21,24,35H,12-17,19-20H2,1-3H3.
What are the key properties of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 515.65 g/mol, XLogP of 3.93, 9 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-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3654892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).