11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene

C30H50N8O2 — CID 102314848

IUPAC11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene
SMILESc1cc2ncc1CN1CCNCCN(CCNCC1)Cc1ccc(nc1)NCCCOCCCCOCCCN2
InChIInChI=1S/C30H50N8O2/c1-2-20-40-22-4-10-34-30-8-6-28(24-36-30)26-38-17-13-31-11-15-37(16-12-32-14-18-38)25-27-5-7-29(35-23-27)33-9-3-21-39-19-1/h5-8,23-24,31-32H,1-4,9-22,25-26H2,(H,33,35)(H,34,36)
InChIKeyQOWINIVYMFMZFR-UHFFFAOYSA-N
MW554.78 g/mol
LogP2.40
Rot. Bonds

About 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene

11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene (PubChem CID 102314848) has the molecular formula C30H50N8O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene.

Molecular Properties

Compound Name11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene
PubChem CID102314848
Molecular FormulaC30H50N8O2
Molecular Weight554.78 g/mol
Exact Mass554.41
IUPAC Name11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene
SMILESc1cc2ncc1CN1CCNCCN(CCNCC1)Cc1ccc(nc1)NCCCOCCCCOCCCN2
InChIInChI=1S/C30H50N8O2/c1-2-20-40-22-4-10-34-30-8-6-28(24-36-30)26-38-17-13-31-11-15-37(16-12-32-14-18-38)25-27-5-7-29(35-23-27)33-9-3-21-39-19-1/h5-8,23-24,31-32H,1-4,9-22,25-26H2,(H,33,35)(H,34,36)
InChIKeyQOWINIVYMFMZFR-UHFFFAOYSA-N
XLogP2.40
TPSA98.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.78
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene with MolForge

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Related Compounds

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CID 102314844
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene
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6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene
CID 86069046
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
CID 10769955
2-[5-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-1,3-oxazole
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CID 157321050
cyclopentane;oxolane;pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene?
The IUPAC name of 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene (CID 102314848) is 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene.
What is the SMILES notation for 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene?
The canonical SMILES for 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene is c1cc2ncc1CN1CCNCCN(CCNCC1)Cc1ccc(nc1)NCCCOCCCCOCCCN2.
What is the InChIKey of 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene?
The InChIKey is QOWINIVYMFMZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N8O2/c1-2-20-40-22-4-10-34-30-8-6-28(24-36-30)26-38-17-13-31-11-15-37(16-12-32-14-18-38)25-27-5-7-29(35-23-27)33-9-3-21-39-19-1/h5-8,23-24,31-32H,1-4,9-22,25-26H2,(H,33,35)(H,34,36).
What are the key properties of 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene?
11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene has a molecular weight of 554.78 g/mol, XLogP of 2.40, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene is sourced from PubChem (CID 102314848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).