9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene

C22H28N4O — CID 102158053

IUPAC9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene
SMILESc1cc2c3oc4c(cccc4c3c1)CN1CCNCCN(CCNCC1)C2
InChIInChI=1S/C22H28N4O/c1-3-17-15-25-11-7-23-9-13-26(14-10-24-8-12-25)16-18-4-2-6-20-19(5-1)21(17)27-22(18)20/h1-6,23-24H,7-16H2
InChIKeyBPLVPJMOKFURLA-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.40
Rot. Bonds

About 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene

9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene (PubChem CID 102158053) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene.

Molecular Properties

Compound Name9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene
PubChem CID102158053
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene
SMILESc1cc2c3oc4c(cccc4c3c1)CN1CCNCCN(CCNCC1)C2
InChIInChI=1S/C22H28N4O/c1-3-17-15-25-11-7-23-9-13-26(14-10-24-8-12-25)16-18-4-2-6-20-19(5-1)21(17)27-22(18)20/h1-6,23-24H,7-16H2
InChIKeyBPLVPJMOKFURLA-UHFFFAOYSA-N
XLogP2.40
TPSA43.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene with MolForge

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Related Compounds

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CID 174302230
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CID 10697879
1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
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Frequently Asked Questions

What is the IUPAC name of 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene?
The IUPAC name of 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene (CID 102158053) is 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene.
What is the SMILES notation for 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene?
The canonical SMILES for 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene is c1cc2c3oc4c(cccc4c3c1)CN1CCNCCN(CCNCC1)C2.
What is the InChIKey of 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene?
The InChIKey is BPLVPJMOKFURLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-17-15-25-11-7-23-9-13-26(14-10-24-8-12-25)16-18-4-2-6-20-19(5-1)21(17)27-22(18)20/h1-6,23-24H,7-16H2.
What are the key properties of 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene?
9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene has a molecular weight of 364.49 g/mol, XLogP of 2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene is sourced from PubChem (CID 102158053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).