4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone

C36H64N4O14 — CID 139077087

IUPAC4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone
SMILESO=C1COCC(=O)N2CCCOCCOCCOCCCN(CCOCC2)C(=O)COCC(=O)N2CCCOCCOCCOCCCN1CCOCC2
InChIInChI=1S/C36H64N4O14/c41-33-29-53-30-34(42)39-7-3-15-47-23-27-52-28-24-48-16-4-8-40(12-20-50-19-11-39)36(44)32-54-31-35(43)38-6-2-14-46-22-26-51-25-21-45-13-1-5-37(33)9-17-49-18-10-38/h1-32H2
InChIKeyVZUTUPNALXUELT-UHFFFAOYSA-N
MW776.92 g/mol
LogP-0.93
Rot. Bonds

About 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone

4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone (PubChem CID 139077087) has the molecular formula C36H64N4O14 and a molecular weight of 776.92 g/mol. Its IUPAC name is 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone.

Molecular Properties

Compound Name4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone
PubChem CID139077087
Molecular FormulaC36H64N4O14
Molecular Weight776.92 g/mol
Exact Mass776.44
IUPAC Name4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone
SMILESO=C1COCC(=O)N2CCCOCCOCCOCCCN(CCOCC2)C(=O)COCC(=O)N2CCCOCCOCCOCCCN1CCOCC2
InChIInChI=1S/C36H64N4O14/c41-33-29-53-30-34(42)39-7-3-15-47-23-27-52-28-24-48-16-4-8-40(12-20-50-19-11-39)36(44)32-54-31-35(43)38-6-2-14-46-22-26-51-25-21-45-13-1-5-37(33)9-17-49-18-10-38/h1-32H2
InChIKeyVZUTUPNALXUELT-UHFFFAOYSA-N
XLogP-0.93
TPSA173.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.92
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone with MolForge

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Related Compounds

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4-(4-iodophenyl)-1,4-oxazepane
CID 121246914
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
4-(1H-pyrazol-5-yl)-1,4-oxazepane
CID 126655328
3-methyl-6-(1,4-oxazepan-4-yl)pyrimidin-4-one
CID 134160396
4-(5-chloropyrimidin-2-yl)-1,4-oxazepane
CID 134160397
7,16-diphenyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 12887277
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069
4-[4-(bromomethyl)phenyl]-1,4-oxazepane
CID 107082990
6-(1,4-oxazepan-4-yl)pyridazine-3-carboxylic acid
CID 62973875
7-methyl-1,4,7-dioxazecane
CID 59020799

Frequently Asked Questions

What is the IUPAC name of 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone?
The IUPAC name of 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone (CID 139077087) is 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone.
What is the SMILES notation for 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone?
The canonical SMILES for 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone is O=C1COCC(=O)N2CCCOCCOCCOCCCN(CCOCC2)C(=O)COCC(=O)N2CCCOCCOCCOCCCN1CCOCC2.
What is the InChIKey of 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone?
The InChIKey is VZUTUPNALXUELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N4O14/c41-33-29-53-30-34(42)39-7-3-15-47-23-27-52-28-24-48-16-4-8-40(12-20-50-19-11-39)36(44)32-54-31-35(43)38-6-2-14-46-22-26-51-25-21-45-13-1-5-37(33)9-17-49-18-10-38/h1-32H2.
What are the key properties of 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone?
4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone has a molecular weight of 776.92 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,14,17,24,31,34,37,43,48-decaoxa-1,7,21,27-tetrazatricyclo[25.13.5.57,21]pentacontane-2,6,22,26-tetrone is sourced from PubChem (CID 139077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).