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

C27H29N3O5 — CID 92945164

IUPAC2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1cccc(OC[C@H](O)CN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C27H29N3O5/c1-34-21-7-4-8-22(15-21)35-17-20(31)16-28-11-13-29(14-12-28)18-30-26(32)23-9-2-5-19-6-3-10-24(25(19)23)27(30)33/h2-10,15,20,31H,11-14,16-18H2,1H3/t20-/m1/s1
InChIKeyLAJUQQDZGXLUPJ-HXUWFJFHSA-N
MW475.55 g/mol
LogP2.46
Rot. Bonds8

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

2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 92945164) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID92945164
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1cccc(OC[C@H](O)CN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C27H29N3O5/c1-34-21-7-4-8-22(15-21)35-17-20(31)16-28-11-13-29(14-12-28)18-30-26(32)23-9-2-5-19-6-3-10-24(25(19)23)27(30)33/h2-10,15,20,31H,11-14,16-18H2,1H3/t20-/m1/s1
InChIKeyLAJUQQDZGXLUPJ-HXUWFJFHSA-N
XLogP2.46
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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-[(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
2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723563
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892067
2-[2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4580819
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 5150847
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53347090
2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892121

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 92945164) is 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione is COc1cccc(OC[C@H](O)CN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is LAJUQQDZGXLUPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-34-21-7-4-8-22(15-21)35-17-20(31)16-28-11-13-29(14-12-28)18-30-26(32)23-9-2-5-19-6-3-10-24(25(19)23)27(30)33/h2-10,15,20,31H,11-14,16-18H2,1H3/t20-/m1/s1.
What are the key properties of 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 475.55 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 92945164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).