2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C29H32N2O4 — CID 2892067

IUPAC2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)cc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C29H32N2O4/c1-19-13-20(2)15-24(14-19)35-18-23(32)17-30-11-9-21(10-12-30)16-31-28(33)25-7-3-5-22-6-4-8-26(27(22)25)29(31)34/h3-8,13-15,21,23,32H,9-12,16-18H2,1-2H3
InChIKeyFRBVGIBVLCZGTH-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.20
Rot. Bonds7

About 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2892067) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2892067
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)cc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C29H32N2O4/c1-19-13-20(2)15-24(14-19)35-18-23(32)17-30-11-9-21(10-12-30)16-31-28(33)25-7-3-5-22-6-4-8-26(27(22)25)29(31)34/h3-8,13-15,21,23,32H,9-12,16-18H2,1-2H3
InChIKeyFRBVGIBVLCZGTH-UHFFFAOYSA-N
XLogP4.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 4671481
2-[2-[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4101267
2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723563
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-[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-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 46889670
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-[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-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 92945164

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 2892067) is 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is Cc1cc(C)cc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FRBVGIBVLCZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19-13-20(2)15-24(14-19)35-18-23(32)17-30-11-9-21(10-12-30)16-31-28(33)25-7-3-5-22-6-4-8-26(27(22)25)29(31)34/h3-8,13-15,21,23,32H,9-12,16-18H2,1-2H3.
What are the key properties of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 472.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2892067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).