20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene

C26H28N4O — CID 11373297

IUPAC20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene
SMILESc1ccc2c(c1)CN1CN(CCOCCN3CN(C2)c2ccccc23)c2ccccc21
InChIInChI=1S/C26H28N4O/c1-2-8-22-18-30-20-28(24-10-4-6-12-26(24)30)14-16-31-15-13-27-19-29(17-21(22)7-1)25-11-5-3-9-23(25)27/h1-12H,13-20H2
InChIKeyHLIWHXOIWKRLSF-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.28
Rot. Bonds

About 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene

20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene (PubChem CID 11373297) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene.

Molecular Properties

Compound Name20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene
PubChem CID11373297
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene
SMILESc1ccc2c(c1)CN1CN(CCOCCN3CN(C2)c2ccccc23)c2ccccc21
InChIInChI=1S/C26H28N4O/c1-2-8-22-18-30-20-28(24-10-4-6-12-26(24)30)14-16-31-15-13-27-19-29(17-21(22)7-1)25-11-5-3-9-23(25)27/h1-12H,13-20H2
InChIKeyHLIWHXOIWKRLSF-UHFFFAOYSA-N
XLogP4.28
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene?
The IUPAC name of 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene (CID 11373297) is 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene.
What is the SMILES notation for 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene?
The canonical SMILES for 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene is c1ccc2c(c1)CN1CN(CCOCCN3CN(C2)c2ccccc23)c2ccccc21.
What is the InChIKey of 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene?
The InChIKey is HLIWHXOIWKRLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-2-8-22-18-30-20-28(24-10-4-6-12-26(24)30)14-16-31-15-13-27-19-29(17-21(22)7-1)25-11-5-3-9-23(25)27/h1-12H,13-20H2.
What are the key properties of 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene?
20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene has a molecular weight of 412.54 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxa-1,10,17,23-tetrazahexacyclo[21.6.1.110,17.03,8.011,16.024,29]hentriaconta-3,5,7,11,13,15,24,26,28-nonaene is sourced from PubChem (CID 11373297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).