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

C28H51N9O2 — CID 71020792

IUPAC3-(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
SMILESCCN1C(C)(C)CN(N2CN3C(=O)N4CN(C5CC(C)(C)N(C)C(C)(C)C5)CN5C(=O)N(C2)C3C45)CC1(C)C
InChIInChI=1S/C28H51N9O2/c1-11-37-27(6,7)14-31(15-28(37,8)9)32-18-35-22-21-33(23(35)38)16-30(17-34(21)24(39)36(22)19-32)20-12-25(2,3)29(10)26(4,5)13-20/h20-22H,11-19H2,1-10H3
InChIKeyPELSHUCIGMWNNW-UHFFFAOYSA-N
MW545.78 g/mol
LogP2.34
Rot. Bonds3

About 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

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 (PubChem CID 71020792) has the molecular formula C28H51N9O2 and a molecular weight of 545.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID71020792
Molecular FormulaC28H51N9O2
Molecular Weight545.78 g/mol
Exact Mass545.42
IUPAC Name3-(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
SMILESCCN1C(C)(C)CN(N2CN3C(=O)N4CN(C5CC(C)(C)N(C)C(C)(C)C5)CN5C(=O)N(C2)C3C45)CC1(C)C
InChIInChI=1S/C28H51N9O2/c1-11-37-27(6,7)14-31(15-28(37,8)9)32-18-35-22-21-33(23(35)38)16-30(17-34(21)24(39)36(22)19-32)20-12-25(2,3)29(10)26(4,5)13-20/h20-22H,11-19H2,1-10H3
InChIKeyPELSHUCIGMWNNW-UHFFFAOYSA-N
XLogP2.34
TPSA63.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.78
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(C)(C)CN(N2CN3C(=O)N4CN(C5CC(C)(C)N(C)C(C)(C)C5)CN5C(=O)N(C2)C3C45)CC1(C)C.
What is the InChIKey of 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?
The InChIKey is PELSHUCIGMWNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N9O2/c1-11-37-27(6,7)14-31(15-28(37,8)9)32-18-35-22-21-33(23(35)38)16-30(17-34(21)24(39)36(22)19-32)20-12-25(2,3)29(10)26(4,5)13-20/h20-22H,11-19H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 545.78 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71020792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).