11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane

C28H53N7O2 — CID 143398672

IUPAC11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane
SMILESC#CC(C)(C)CC(CC)N1CNC2C3N(O)CN(C4CC(C)(C)N(C)C(C)(C)C4)CN3C(=O)N2C1.CC
InChIInChI=1S/C26H47N7O2.C2H6/c1-10-19(12-24(3,4)11-2)29-15-27-21-22-32(23(34)31(21)16-29)17-30(18-33(22)35)20-13-25(5,6)28(9)26(7,8)14-20;1-2/h2,19-22,27,35H,10,12-18H2,1,3-9H3;1-2H3
InChIKeyISWIKQXZBGZPEU-UHFFFAOYSA-N
MW519.78 g/mol
LogP3.62
Rot. Bonds5

About 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane

11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane (PubChem CID 143398672) has the molecular formula C28H53N7O2 and a molecular weight of 519.78 g/mol. Its IUPAC name is 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane.

Molecular Properties

Compound Name11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane
PubChem CID143398672
Molecular FormulaC28H53N7O2
Molecular Weight519.78 g/mol
Exact Mass519.43
IUPAC Name11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane
SMILESC#CC(C)(C)CC(CC)N1CNC2C3N(O)CN(C4CC(C)(C)N(C)C(C)(C)C4)CN3C(=O)N2C1.CC
InChIInChI=1S/C26H47N7O2.C2H6/c1-10-19(12-24(3,4)11-2)29-15-27-21-22-32(23(34)31(21)16-29)17-30(18-33(22)35)20-13-25(5,6)28(9)26(7,8)14-20;1-2/h2,19-22,27,35H,10,12-18H2,1,3-9H3;1-2H3
InChIKeyISWIKQXZBGZPEU-UHFFFAOYSA-N
XLogP3.62
TPSA68.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane with MolForge

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Related Compounds

11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one
CID 143398673
3-(4-ethyl-3,3,5,5-tetramethylpiperazin-1-yl)-9-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
CID 71020792
3-(1-hydroxy-2,2,6-trimethylpiperidin-4-yl)-9-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
CID 143193565
(3S)-3-dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrolidine-2,5-dione
CID 98053180
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanone
CID 59745323
3-cyclopropyl-1-pentan-3-ylpiperazine-2,5-dione
CID 64958301
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-dione;1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-dione
CID 161015472
1,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]imidazolidin-2-one
CID 23451960
5-(2-methylpropyl)-3-pentan-3-ylimidazolidin-4-one
CID 83242760
3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione
CID 113478319
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129

Frequently Asked Questions

What is the IUPAC name of 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane?
The IUPAC name of 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane (CID 143398672) is 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane.
What is the SMILES notation for 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane?
The canonical SMILES for 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane is C#CC(C)(C)CC(CC)N1CNC2C3N(O)CN(C4CC(C)(C)N(C)C(C)(C)C4)CN3C(=O)N2C1.CC.
What is the InChIKey of 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane?
The InChIKey is ISWIKQXZBGZPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O2.C2H6/c1-10-19(12-24(3,4)11-2)29-15-27-21-22-32(23(34)31(21)16-29)17-30(18-33(22)35)20-13-25(5,6)28(9)26(7,8)14-20;1-2/h2,19-22,27,35H,10,12-18H2,1,3-9H3;1-2H3.
What are the key properties of 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane?
11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane has a molecular weight of 519.78 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5,5-dimethylhept-6-yn-3-yl)-3-hydroxy-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3,5,7,9,11,13-hexazatricyclo[7.4.0.02,7]tridecan-8-one;ethane is sourced from PubChem (CID 143398672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).