(5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione

C22H29N3O4 — CID 118867314

IUPAC(5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione
SMILESO=C1CC/C=C\CN(CC(=O)N2CCCCC2)C(=O)OC[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H29N3O4/c26-20-12-6-2-7-15-25(16-21(27)24-13-8-3-9-14-24)22(28)29-17-19(23-20)18-10-4-1-5-11-18/h1-2,4-5,7,10-11,19H,3,6,8-9,12-17H2,(H,23,26)/b7-2-/t19-/m0/s1
InChIKeyHXHSVSMNEODJEZ-NRUPQRNLSA-N
MW399.49 g/mol
LogP2.64
Rot. Bonds3

About (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione

(5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione (PubChem CID 118867314) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione.

Molecular Properties

Compound Name(5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione
PubChem CID118867314
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione
SMILESO=C1CC/C=C\CN(CC(=O)N2CCCCC2)C(=O)OC[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H29N3O4/c26-20-12-6-2-7-15-25(16-21(27)24-13-8-3-9-14-24)22(28)29-17-19(23-20)18-10-4-1-5-11-18/h1-2,4-5,7,10-11,19H,3,6,8-9,12-17H2,(H,23,26)/b7-2-/t19-/m0/s1
InChIKeyHXHSVSMNEODJEZ-NRUPQRNLSA-N
XLogP2.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione?
The IUPAC name of (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione (CID 118867314) is (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione.
What is the SMILES notation for (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione?
The canonical SMILES for (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione is O=C1CC/C=C\CN(CC(=O)N2CCCCC2)C(=O)OC[C@@H](c2ccccc2)N1.
What is the InChIKey of (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione?
The InChIKey is HXHSVSMNEODJEZ-NRUPQRNLSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-20-12-6-2-7-15-25(16-21(27)24-13-8-3-9-14-24)22(28)29-17-19(23-20)18-10-4-1-5-11-18/h1-2,4-5,7,10-11,19H,3,6,8-9,12-17H2,(H,23,26)/b7-2-/t19-/m0/s1.
What are the key properties of (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione?
(5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione has a molecular weight of 399.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,11R)-3-(2-oxo-2-piperidin-1-ylethyl)-11-phenyl-1-oxa-3,10-diazacyclododec-5-ene-2,9-dione is sourced from PubChem (CID 118867314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).