ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate

C26H46N2O4 — CID 56843865

IUPACethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C26H46N2O4/c1-6-31-21(29)18-28-22(30)25(19-23(2,3)27-24(4,5)20-25)32-26(28)16-14-12-10-8-7-9-11-13-15-17-26/h27H,6-20H2,1-5H3
InChIKeyVOTNLMQSPIUYKW-UHFFFAOYSA-N
MW450.66 g/mol
LogP5.09
Rot. Bonds3

About ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate

ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate (PubChem CID 56843865) has the molecular formula C26H46N2O4 and a molecular weight of 450.66 g/mol. Its IUPAC name is ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate
PubChem CID56843865
Molecular FormulaC26H46N2O4
Molecular Weight450.66 g/mol
Exact Mass450.35
IUPAC Nameethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C26H46N2O4/c1-6-31-21(29)18-28-22(30)25(19-23(2,3)27-24(4,5)20-25)32-26(28)16-14-12-10-8-7-9-11-13-15-17-26/h27H,6-20H2,1-5H3
InChIKeyVOTNLMQSPIUYKW-UHFFFAOYSA-N
XLogP5.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
The IUPAC name of ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate (CID 56843865) is ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
The canonical SMILES for ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate is CCOC(=O)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
The InChIKey is VOTNLMQSPIUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O4/c1-6-31-21(29)18-28-22(30)25(19-23(2,3)27-24(4,5)20-25)32-26(28)16-14-12-10-8-7-9-11-13-15-17-26/h27H,6-20H2,1-5H3.
What are the key properties of ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate?
ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate has a molecular weight of 450.66 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)acetate is sourced from PubChem (CID 56843865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).