5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione

C23H39NO3 — CID 57046553

IUPAC5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione
SMILESCC1=CCCNC(=O)CCC(C)(C)C(=O)C(CCC2CO2)CC(C)CCC1
InChIInChI=1S/C23H39NO3/c1-17-7-5-8-18(2)15-19(10-11-20-16-27-20)22(26)23(3,4)13-12-21(25)24-14-6-9-17/h9,18-20H,5-8,10-16H2,1-4H3,(H,24,25)
InChIKeyHKWGBSNITVSYMS-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.82
Rot. Bonds3

About 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione

5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 57046553) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID57046553
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione
SMILESCC1=CCCNC(=O)CCC(C)(C)C(=O)C(CCC2CO2)CC(C)CCC1
InChIInChI=1S/C23H39NO3/c1-17-7-5-8-18(2)15-19(10-11-20-16-27-20)22(26)23(3,4)13-12-21(25)24-14-6-9-17/h9,18-20H,5-8,10-16H2,1-4H3,(H,24,25)
InChIKeyHKWGBSNITVSYMS-UHFFFAOYSA-N
XLogP4.82
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide;molecular hydrogen
CID 154670114
(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247799
(4S,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6,10-trione
CID 142802670
(13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 144859918
7-(3-methylbutyl)-N-(7-propan-2-yloxyheptyl)spiro[3.4]oct-6-ene-2-carboxamide
CID 154670115

Frequently Asked Questions

What is the IUPAC name of 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione (CID 57046553) is 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione is CC1=CCCNC(=O)CCC(C)(C)C(=O)C(CCC2CO2)CC(C)CCC1.
What is the InChIKey of 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is HKWGBSNITVSYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-17-7-5-8-18(2)15-19(10-11-20-16-27-20)22(26)23(3,4)13-12-21(25)24-14-6-9-17/h9,18-20H,5-8,10-16H2,1-4H3,(H,24,25).
What are the key properties of 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione?
5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 377.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,9,13-tetramethyl-7-[2-(oxiran-2-yl)ethyl]-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 57046553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).