(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione

C26H29N3O4 — CID 110063336

IUPAC(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
SMILESO=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C26H29N3O4/c30-23-21-11-4-5-12-22(21)33-18-7-6-13-26(25(32)28-16-15-27-23)14-8-17-29(19-26)24(31)20-9-2-1-3-10-20/h1-7,9-12H,8,13-19H2,(H,27,30)(H,28,32)/b7-6+
InChIKeyJGRDQTBPCCPLBC-VOTSOKGWSA-N
MW447.54 g/mol
LogP2.79
Rot. Bonds1

About (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione

(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione (PubChem CID 110063336) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione.

Molecular Properties

Compound Name(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
PubChem CID110063336
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
SMILESO=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C26H29N3O4/c30-23-21-11-4-5-12-22(21)33-18-7-6-13-26(25(32)28-16-15-27-23)14-8-17-29(19-26)24(31)20-9-2-1-3-10-20/h1-7,9-12H,8,13-19H2,(H,27,30)(H,28,32)/b7-6+
InChIKeyJGRDQTBPCCPLBC-VOTSOKGWSA-N
XLogP2.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
The IUPAC name of (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione (CID 110063336) is (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione.
What is the SMILES notation for (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
The canonical SMILES for (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione is O=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCCN(C(=O)c1ccccc1)C2.
What is the InChIKey of (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
The InChIKey is JGRDQTBPCCPLBC-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-23-21-11-4-5-12-22(21)33-18-7-6-13-26(25(32)28-16-15-27-23)14-8-17-29(19-26)24(31)20-9-2-1-3-10-20/h1-7,9-12H,8,13-19H2,(H,27,30)(H,28,32)/b7-6+.
What are the key properties of (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione?
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione has a molecular weight of 447.54 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione is sourced from PubChem (CID 110063336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).