(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C22H23N3O4 — CID 167000970

IUPAC(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H23N3O4/c26-19-8-6-17(22(27)23-19)21-20-16-5-4-15(28-12-11-25-9-1-2-10-25)13-14(16)3-7-18(20)29-24-21/h3-5,7,13,17H,1-2,6,8-12H2,(H,23,26,27)/t17-/m1/s1
InChIKeyIEIQIRXLFRQODY-QGZVFWFLSA-N
MW393.44 g/mol
LogP2.98
Rot. Bonds5

About (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 167000970) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
PubChem CID167000970
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H23N3O4/c26-19-8-6-17(22(27)23-19)21-20-16-5-4-15(28-12-11-25-9-1-2-10-25)13-14(16)3-7-18(20)29-24-21/h3-5,7,13,17H,1-2,6,8-12H2,(H,23,26,27)/t17-/m1/s1
InChIKeyIEIQIRXLFRQODY-QGZVFWFLSA-N
XLogP2.98
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165024623
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648993
tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165058816
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001174

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 167000970) is (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is O=C1CC[C@H](c2noc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)N1.
What is the InChIKey of (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The InChIKey is IEIQIRXLFRQODY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-19-8-6-17(22(27)23-19)21-20-16-5-4-15(28-12-11-25-9-1-2-10-25)13-14(16)3-7-18(20)29-24-21/h3-5,7,13,17H,1-2,6,8-12H2,(H,23,26,27)/t17-/m1/s1.
What are the key properties of (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 393.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167000970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).