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

C25H32N2O4 — CID 91812558

IUPAC2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H32N2O4/c1-25(2,3)31-16-19(28)15-26-12-10-17(11-13-26)14-27-23(29)20-8-4-6-18-7-5-9-21(22(18)20)24(27)30/h4-9,17,19,28H,10-16H2,1-3H3
InChIKeyUWBXACWPVSKEFL-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.32
Rot. Bonds6

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

2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 91812558) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
PubChem CID91812558
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H32N2O4/c1-25(2,3)31-16-19(28)15-26-12-10-17(11-13-26)14-27-23(29)20-8-4-6-18-7-5-9-21(22(18)20)24(27)30/h4-9,17,19,28H,10-16H2,1-3H3
InChIKeyUWBXACWPVSKEFL-UHFFFAOYSA-N
XLogP3.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30652009
2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892121
2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892067
2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
CID 124727291
2-[[1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 4671481
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-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 42443516
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-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 2892741
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-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
CID 21237516

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 91812558) is 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is CC(C)(C)OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UWBXACWPVSKEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-25(2,3)31-16-19(28)15-26-12-10-17(11-13-26)14-27-23(29)20-8-4-6-18-7-5-9-21(22(18)20)24(27)30/h4-9,17,19,28H,10-16H2,1-3H3.
What are the key properties of 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?
2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 424.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 91812558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).