2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C28H30N2O5 — CID 4671481

IUPAC2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1cccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C28H30N2O5/c1-34-22-7-4-8-23(15-22)35-18-21(31)17-29-13-11-19(12-14-29)16-30-27(32)24-9-2-5-20-6-3-10-25(26(20)24)28(30)33/h2-10,15,19,21,31H,11-14,16-18H2,1H3
InChIKeyUXEFRWPQRRAVAY-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.60
Rot. Bonds8

About 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 4671481) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID4671481
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1cccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C28H30N2O5/c1-34-22-7-4-8-23(15-22)35-18-21(31)17-29-13-11-19(12-14-29)16-30-27(32)24-9-2-5-20-6-3-10-25(26(20)24)28(30)33/h2-10,15,19,21,31H,11-14,16-18H2,1H3
InChIKeyUXEFRWPQRRAVAY-UHFFFAOYSA-N
XLogP3.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892067
2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 92945164
2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892121
2-[[1-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 42443516
2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 91812558
2-[[1-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 42443497
2-[[1-[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16806857
2-[[1-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 46889670
1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606
2-[[1-[2-hydroxy-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16800879
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-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4101267

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 4671481) is 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is COc1cccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UXEFRWPQRRAVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-34-22-7-4-8-23(15-22)35-18-21(31)17-29-13-11-19(12-14-29)16-30-27(32)24-9-2-5-20-6-3-10-25(26(20)24)28(30)33/h2-10,15,19,21,31H,11-14,16-18H2,1H3.
What are the key properties of 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 474.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4671481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).