2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

C13H23N5 — CID 86069022

IUPAC2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESc1ncc2cc1NCCCNCCNCCCN2
InChIInChI=1S/C13H23N5/c1-3-14-7-8-15-4-2-6-18-13-9-12(17-5-1)10-16-11-13/h9-11,14-15,17-18H,1-8H2
InChIKeyPESGXRVKSCUMPX-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.88
Rot. Bonds

About 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene (PubChem CID 86069022) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene.

Molecular Properties

Compound Name2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
PubChem CID86069022
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
SMILESc1ncc2cc1NCCCNCCNCCCN2
InChIInChI=1S/C13H23N5/c1-3-14-7-8-15-4-2-6-18-13-9-12(17-5-1)10-16-11-13/h9-11,14-15,17-18H,1-8H2
InChIKeyPESGXRVKSCUMPX-UHFFFAOYSA-N
XLogP0.88
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
CID 101443367
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
2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
CID 101443368
pyridine;1,4,8,11-tetrazacyclotetradecane
CID 67576088
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195
1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
CID 45118125
1,4-diazepane;dihydrochloride
CID 23441047
1,4-diazepane;hydrobromide
CID 141400747

Frequently Asked Questions

What is the IUPAC name of 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The IUPAC name of 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene (CID 86069022) is 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene.
What is the SMILES notation for 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The canonical SMILES for 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene is c1ncc2cc1NCCCNCCNCCCN2.
What is the InChIKey of 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
The InChIKey is PESGXRVKSCUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-3-14-7-8-15-4-2-6-18-13-9-12(17-5-1)10-16-11-13/h9-11,14-15,17-18H,1-8H2.
What are the key properties of 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene?
2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene has a molecular weight of 249.36 g/mol, XLogP of 0.88, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene is sourced from PubChem (CID 86069022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).