(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

C26H30N2O4 — CID 158566264

IUPAC(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(CCOc1ccc2c(ccc3occ([C@H]4CCC(=O)CC4=O)c32)c1)C1CCNCC1
InChIInChI=1S/C26H30N2O4/c1-28(18-8-10-27-11-9-18)12-13-31-20-4-6-21-17(14-20)2-7-25-26(21)23(16-32-25)22-5-3-19(29)15-24(22)30/h2,4,6-7,14,16,18,22,27H,3,5,8-13,15H2,1H3/t22-/m1/s1
InChIKeyGGCUXKDTLZMQMQ-JOCHJYFZSA-N
MW434.54 g/mol
LogP4.05
Rot. Bonds6

About (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 158566264) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID158566264
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(CCOc1ccc2c(ccc3occ([C@H]4CCC(=O)CC4=O)c32)c1)C1CCNCC1
InChIInChI=1S/C26H30N2O4/c1-28(18-8-10-27-11-9-18)12-13-31-20-4-6-21-17(14-20)2-7-25-26(21)23(16-32-25)22-5-3-19(29)15-24(22)30/h2,4,6-7,14,16,18,22,27H,3,5,8-13,15H2,1H3/t22-/m1/s1
InChIKeyGGCUXKDTLZMQMQ-JOCHJYFZSA-N
XLogP4.05
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 159671008
(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158211484
3-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147267812
(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157367907
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157406757
(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 161116324
(4S)-4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165063320
4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165038942
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 164963222
tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 164963223
bis(carbon dioxide);1-propylbenzo[e][1]benzofuran-7-ol;1-[2-(1-propylbenzo[e][1]benzofuran-7-yl)oxyethyl]pyrrolidine;4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 160754121
3-[6-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 159098526

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 158566264) is (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CN(CCOc1ccc2c(ccc3occ([C@H]4CCC(=O)CC4=O)c32)c1)C1CCNCC1.
What is the InChIKey of (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is GGCUXKDTLZMQMQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-28(18-8-10-27-11-9-18)12-13-31-20-4-6-21-17(14-20)2-7-25-26(21)23(16-32-25)22-5-3-19(29)15-24(22)30/h2,4,6-7,14,16,18,22,27H,3,5,8-13,15H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 434.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158566264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).