1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene

C16H26N6 — CID 142148014

IUPAC1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene
SMILESC1=CN2Cc3ccc([nH]3)CN3CCN(CCNCCN1C2)C3
InChIInChI=1S/C16H26N6/c1-2-16-12-22-10-8-20(14-22)6-4-17-3-5-19-7-9-21(13-19)11-15(1)18-16/h1-2,7,9,17-18H,3-6,8,10-14H2
InChIKeyQPPCZABADMSHQK-UHFFFAOYSA-N
MW302.43 g/mol
LogP0.24
Rot. Bonds

About 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene

1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene (PubChem CID 142148014) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene.

Molecular Properties

Compound Name1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene
PubChem CID142148014
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene
SMILESC1=CN2Cc3ccc([nH]3)CN3CCN(CCNCCN1C2)C3
InChIInChI=1S/C16H26N6/c1-2-16-12-22-10-8-20(14-22)6-4-17-3-5-19-7-9-21(13-19)11-15(1)18-16/h1-2,7,9,17-18H,3-6,8,10-14H2
InChIKeyQPPCZABADMSHQK-UHFFFAOYSA-N
XLogP0.24
TPSA40.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 90800297
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CID 10697879
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CID 20816081
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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CID 102158053
1,5,7,11,15,17,21,24,29-nonazatetracyclo[19.5.5.23,6.216,19]pentatriaconta-3,5,16,18,32,34-hexaene
CID 102314844
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
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Frequently Asked Questions

What is the IUPAC name of 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene?
The IUPAC name of 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene (CID 142148014) is 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene.
What is the SMILES notation for 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene?
The canonical SMILES for 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene is C1=CN2Cc3ccc([nH]3)CN3CCN(CCNCCN1C2)C3.
What is the InChIKey of 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene?
The InChIKey is QPPCZABADMSHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c1-2-16-12-22-10-8-20(14-22)6-4-17-3-5-19-7-9-21(13-19)11-15(1)18-16/h1-2,7,9,17-18H,3-6,8,10-14H2.
What are the key properties of 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene?
1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene has a molecular weight of 302.43 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene is sourced from PubChem (CID 142148014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).