1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate

C28H49N3O7 — CID 20585439

IUPAC1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate
SMILESCCCCCCCC(C(=O)OCCN1CC(C)(C)NC(C)(C)C1=O)C(=O)OCC1(C)COC(=O)C(C)(C)N1
InChIInChI=1S/C28H49N3O7/c1-9-10-11-12-13-14-20(22(33)37-18-28(8)19-38-24(35)27(6,7)30-28)21(32)36-16-15-31-17-25(2,3)29-26(4,5)23(31)34/h20,29-30H,9-19H2,1-8H3
InChIKeyRWHGWPJNBUWDTB-UHFFFAOYSA-N
MW539.71 g/mol
LogP2.72
Rot. Bonds13

About 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate

1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate (PubChem CID 20585439) has the molecular formula C28H49N3O7 and a molecular weight of 539.71 g/mol. Its IUPAC name is 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate.

Molecular Properties

Compound Name1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate
PubChem CID20585439
Molecular FormulaC28H49N3O7
Molecular Weight539.71 g/mol
Exact Mass539.36
IUPAC Name1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate
SMILESCCCCCCCC(C(=O)OCCN1CC(C)(C)NC(C)(C)C1=O)C(=O)OCC1(C)COC(=O)C(C)(C)N1
InChIInChI=1S/C28H49N3O7/c1-9-10-11-12-13-14-20(22(33)37-18-28(8)19-38-24(35)27(6,7)30-28)21(32)36-16-15-31-17-25(2,3)29-26(4,5)23(31)34/h20,29-30H,9-19H2,1-8H3
InChIKeyRWHGWPJNBUWDTB-UHFFFAOYSA-N
XLogP2.72
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 10-[[(2S)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-10-oxodecanoate
CID 46103357
Diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
CID 23206148
1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 10-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] decanedioate
CID 53764763
Bis[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] decanedioate
CID 59109279
2-(3,3,5,5-Tetramethyl-2-oxopiperazin-1-yl)ethyl dodecanoate
CID 59109292
8-[(2S)-2-(octadecanoylamino)-3-(2-piperidin-1-ylethylcarbamoyloxy)propanoyl]oxyoctyl 2-hexyldecanoate
CID 179102156
10-O-[(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)methyl] 1-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] decanedioate
CID 9828252

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate?
The IUPAC name of 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate (CID 20585439) is 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate.
What is the SMILES notation for 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate?
The canonical SMILES for 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate is CCCCCCCC(C(=O)OCCN1CC(C)(C)NC(C)(C)C1=O)C(=O)OCC1(C)COC(=O)C(C)(C)N1.
What is the InChIKey of 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate?
The InChIKey is RWHGWPJNBUWDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O7/c1-9-10-11-12-13-14-20(22(33)37-18-28(8)19-38-24(35)27(6,7)30-28)21(32)36-16-15-31-17-25(2,3)29-26(4,5)23(31)34/h20,29-30H,9-19H2,1-8H3.
What are the key properties of 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate?
1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate has a molecular weight of 539.71 g/mol, XLogP of 2.72, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl] 3-O-[(3,5,5-trimethyl-6-oxomorpholin-3-yl)methyl] 2-heptylpropanedioate is sourced from PubChem (CID 20585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).