(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione

C22H22N2O4 — CID 158099478

IUPAC(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2coc3ccc4cc(CN5CCOCC5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H22N2O4/c25-20-6-4-17(22(26)23-20)18-13-28-19-5-2-15-11-14(1-3-16(15)21(18)19)12-24-7-9-27-10-8-24/h1-3,5,11,13,17H,4,6-10,12H2,(H,23,25,26)/t17-/m0/s1
InChIKeyWIDZPHBHWLFCGQ-KRWDZBQOSA-N
MW378.43 g/mol
LogP2.94
Rot. Bonds3

About (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione

(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione (PubChem CID 158099478) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
PubChem CID158099478
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2coc3ccc4cc(CN5CCOCC5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H22N2O4/c25-20-6-4-17(22(26)23-20)18-13-28-19-5-2-15-11-14(1-3-16(15)21(18)19)12-24-7-9-27-10-8-24/h1-3,5,11,13,17H,4,6-10,12H2,(H,23,25,26)/t17-/m0/s1
InChIKeyWIDZPHBHWLFCGQ-KRWDZBQOSA-N
XLogP2.94
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.94
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

3-[7-(methoxymethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147536967
3-(7-bromobenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 172538516
3-(7-ethenylbenzo[e][1]benzofuran-1-yl)piperidine-2,6-dione
CID 166645438
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-7-yl]-2-piperazin-1-ylacetamide
CID 177117602
tert-butyl N-[1-[(3R)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]carbamate
CID 158099480
3-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147267812
(3R)-3-benzo[e][1]benzofuran-1-yl-6-methylidenepiperidin-2-one
CID 161164268
(3S)-3-[7-(3-pyrrolidin-1-ylpropoxy)furo[3,2-f]quinolin-1-yl]piperidine-2,6-dione
CID 158167056
3-[6-(aminomethyl)-1-benzofuran-3-yl]piperidine-2,6-dione;hydrochloride
CID 170904716
tert-butyl 4-[2-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1]benzofuran-7-yl]oxyethylamino]piperidine-1-carboxylate
CID 160599860
3-benzo[g][1]benzofuran-3-ylpiperidine-2,6-dione
CID 170181374

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione (CID 158099478) is (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione is O=C1CC[C@@H](c2coc3ccc4cc(CN5CCOCC5)ccc4c23)C(=O)N1.
What is the InChIKey of (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione?
The InChIKey is WIDZPHBHWLFCGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20-6-4-17(22(26)23-20)18-13-28-19-5-2-15-11-14(1-3-16(15)21(18)19)12-24-7-9-27-10-8-24/h1-3,5,11,13,17H,4,6-10,12H2,(H,23,25,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione?
(3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione has a molecular weight of 378.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(morpholin-4-ylmethyl)benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 158099478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).