3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate

C39H73N3O4 — CID 159937482

IUPAC3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)N(CC)C(C)(C)C1.CCN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(C)C2=O
InChIInChI=1S/C25H46N2O2.C14H27NO2/c1-7-27-22(2,3)19-24(20-23(27,4)5)21(28)26(6)25(29-24)17-15-13-11-9-8-10-12-14-16-18-25;1-7-12(16)17-11-9-13(3,4)15(8-2)14(5,6)10-11/h7-20H2,1-6H3;11H,7-10H2,1-6H3
InChIKeyOALCCZCIUTWGJH-UHFFFAOYSA-N
MW648.03 g/mol
LogP8.87
Rot. Bonds4

About 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate

3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate (PubChem CID 159937482) has the molecular formula C39H73N3O4 and a molecular weight of 648.03 g/mol. Its IUPAC name is 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate.

Molecular Properties

Compound Name3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate
PubChem CID159937482
Molecular FormulaC39H73N3O4
Molecular Weight648.03 g/mol
Exact Mass647.56
IUPAC Name3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate
SMILESCCC(=O)OC1CC(C)(C)N(CC)C(C)(C)C1.CCN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(C)C2=O
InChIInChI=1S/C25H46N2O2.C14H27NO2/c1-7-27-22(2,3)19-24(20-23(27,4)5)21(28)26(6)25(29-24)17-15-13-11-9-8-10-12-14-16-18-25;1-7-12(16)17-11-9-13(3,4)15(8-2)14(5,6)10-11/h7-20H2,1-6H3;11H,7-10H2,1-6H3
InChIKeyOALCCZCIUTWGJH-UHFFFAOYSA-N
XLogP8.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.03
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate with MolForge

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Launch Full Analysis

Related Compounds

7-Oxa-3,20-diazadispiro[5.1.11.2]heneicosane-20-propanoic acid, 2,2,4,4-tetramethyl-21-oxo-, dodecyl ester
CID 18963144
7-Oxa-3,20-diazadispiro(5.1.11.2)heneicosane-20-propanoic acid, 2,2,4,4-tetramethyl-21-oxo-, tetradecyl ester
CID 20768166
2,2,3,4,4-Pentamethyl-20-(oxiran-2-ylmethyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 88312164
Tert-butyl 4'-(tert-butyl)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholine]-8-carboxylate
CID 91812188
Tert-butyl 4'-methyl-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholine]-8-carboxylate
CID 91812250
Ethyl 2,2,4,4-tetramethyl-7-oxa-21-oxo-3,20-diazadispiro(5.1.11.2)henicosane-20-acetate
CID 56843865
Ethane-1,2-diyl 2,2,4,4-tetramethyl-7-oxa-21-oxo-3,20-diazadispiro(5.1.11.2)henicosane-20-acetate
CID 71301195
2-Ethylhexyl 2,2,4,4-tetramethyl-7-oxa-21-oxo-3,20-diazadispiro(5.1.11.2)henicosane-20-propionate
CID 102267606
Methyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 13609111
20-(3-Methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 18716434
3-(2-Hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 18716440
3-Methoxy-20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 18716442

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate?
The IUPAC name of 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate (CID 159937482) is 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate.
What is the SMILES notation for 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate?
The canonical SMILES for 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate is CCC(=O)OC1CC(C)(C)N(CC)C(C)(C)C1.CCN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(C)C2=O.
What is the InChIKey of 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate?
The InChIKey is OALCCZCIUTWGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O2.C14H27NO2/c1-7-27-22(2,3)19-24(20-23(27,4)5)21(28)26(6)25(29-24)17-15-13-11-9-8-10-12-14-16-18-25;1-7-12(16)17-11-9-13(3,4)15(8-2)14(5,6)10-11/h7-20H2,1-6H3;11H,7-10H2,1-6H3.
What are the key properties of 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate?
3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate has a molecular weight of 648.03 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one;(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate is sourced from PubChem (CID 159937482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).