(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione

C21H29N3O4 — CID 110063244

IUPAC(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
SMILESO=C1NC/C=C/CC2(CCN(CCO)CC2)C(=O)NCCOc2ccccc21
InChIInChI=1S/C21H29N3O4/c25-15-14-24-12-8-21(9-13-24)7-3-4-10-22-19(26)17-5-1-2-6-18(17)28-16-11-23-20(21)27/h1-6,25H,7-16H2,(H,22,26)(H,23,27)/b4-3+
InChIKeyYOQMHAOQWPCDSF-ONEGZZNKSA-N
MW387.48 g/mol
LogP0.95
Rot. Bonds2

About (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione

(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione (PubChem CID 110063244) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
PubChem CID110063244
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione
SMILESO=C1NC/C=C/CC2(CCN(CCO)CC2)C(=O)NCCOc2ccccc21
InChIInChI=1S/C21H29N3O4/c25-15-14-24-12-8-21(9-13-24)7-3-4-10-22-19(26)17-5-1-2-6-18(17)28-16-11-23-20(21)27/h1-6,25H,7-16H2,(H,22,26)(H,23,27)/b4-3+
InChIKeyYOQMHAOQWPCDSF-ONEGZZNKSA-N
XLogP0.95
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
The IUPAC name of (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione (CID 110063244) is (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione is O=C1NC/C=C/CC2(CCN(CCO)CC2)C(=O)NCCOc2ccccc21.
What is the InChIKey of (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
The InChIKey is YOQMHAOQWPCDSF-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-15-14-24-12-8-21(9-13-24)7-3-4-10-22-19(26)17-5-1-2-6-18(17)28-16-11-23-20(21)27/h1-6,25H,7-16H2,(H,22,26)(H,23,27)/b4-3+.
What are the key properties of (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione?
(9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione has a molecular weight of 387.48 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-1'-(2-hydroxyethyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),9,14,16-tetraene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110063244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).