[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate

C51H62N4O13 — CID 131979017

IUPAC[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate
SMILESCOCN1CC(OC(=O)c2ccc(OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CN(COCCOCN2CC(OC(=O)C(C)c3cccc(C(=O)c4ccccc4)c3)CN(COC)C2=O)C1=O
InChIInChI=1S/C51H62N4O13/c1-34(40-10-7-11-41(21-40)46(57)38-8-5-4-6-9-38)47(58)67-43-25-52(30-62-2)49(60)54(27-43)32-64-16-17-65-33-55-28-44(26-53(31-63-3)50(55)61)68-48(59)39-12-14-42(15-13-39)66-29-45(56)51-22-35-18-36(23-51)20-37(19-35)24-51/h4-15,21,34-37,43-44H,16-20,22-33H2,1-3H3
InChIKeyPRCLJYYJVUPUPR-UHFFFAOYSA-N
MW939.07 g/mol
LogP5.95
Rot. Bonds22

About [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate

[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate (PubChem CID 131979017) has the molecular formula C51H62N4O13 and a molecular weight of 939.07 g/mol. Its IUPAC name is [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate
PubChem CID131979017
Molecular FormulaC51H62N4O13
Molecular Weight939.07 g/mol
Exact Mass938.43
IUPAC Name[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate
SMILESCOCN1CC(OC(=O)c2ccc(OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CN(COCCOCN2CC(OC(=O)C(C)c3cccc(C(=O)c4ccccc4)c3)CN(COC)C2=O)C1=O
InChIInChI=1S/C51H62N4O13/c1-34(40-10-7-11-41(21-40)46(57)38-8-5-4-6-9-38)47(58)67-43-25-52(30-62-2)49(60)54(27-43)32-64-16-17-65-33-55-28-44(26-53(31-63-3)50(55)61)68-48(59)39-12-14-42(15-13-39)66-29-45(56)51-22-35-18-36(23-51)20-37(19-35)24-51/h4-15,21,34-37,43-44H,16-20,22-33H2,1-3H3
InChIKeyPRCLJYYJVUPUPR-UHFFFAOYSA-N
XLogP5.95
TPSA179.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.07
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate?
The IUPAC name of [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate (CID 131979017) is [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate?
The canonical SMILES for [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate is COCN1CC(OC(=O)c2ccc(OCC(=O)C34CC5CC(CC(C5)C3)C4)cc2)CN(COCCOCN2CC(OC(=O)C(C)c3cccc(C(=O)c4ccccc4)c3)CN(COC)C2=O)C1=O.
What is the InChIKey of [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate?
The InChIKey is PRCLJYYJVUPUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N4O13/c1-34(40-10-7-11-41(21-40)46(57)38-8-5-4-6-9-38)47(58)67-43-25-52(30-62-2)49(60)54(27-43)32-64-16-17-65-33-55-28-44(26-53(31-63-3)50(55)61)68-48(59)39-12-14-42(15-13-39)66-29-45(56)51-22-35-18-36(23-51)20-37(19-35)24-51/h4-15,21,34-37,43-44H,16-20,22-33H2,1-3H3.
What are the key properties of [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate?
[1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate has a molecular weight of 939.07 g/mol, XLogP of 5.95, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[5-[2-(3-benzoylphenyl)propanoyloxy]-3-(methoxymethyl)-2-oxo-1,3-diazinan-1-yl]methoxy]ethoxymethyl]-3-(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 4-[2-(1-adamantyl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 131979017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).