11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene

C15H21N11 — CID 102395318

IUPAC11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene
SMILESC#CCN1Cc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2cc(nn2)C1
InChIInChI=1S/C15H21N11/c1-2-4-24-10-14-12-25(21-18-14)8-6-23(5-3-17-20-16)7-9-26-13-15(11-24)19-22-26/h1,12-13H,3-11H2
InChIKeySEJZYJKKXQOQLF-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.13
Rot. Bonds4

About 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene

11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene (PubChem CID 102395318) has the molecular formula C15H21N11 and a molecular weight of 355.41 g/mol. Its IUPAC name is 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene.

Molecular Properties

Compound Name11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene
PubChem CID102395318
Molecular FormulaC15H21N11
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC Name11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene
SMILESC#CCN1Cc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2cc(nn2)C1
InChIInChI=1S/C15H21N11/c1-2-4-24-10-14-12-25(21-18-14)8-6-23(5-3-17-20-16)7-9-26-13-15(11-24)19-22-26/h1,12-13H,3-11H2
InChIKeySEJZYJKKXQOQLF-UHFFFAOYSA-N
XLogP0.13
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene?
The IUPAC name of 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene (CID 102395318) is 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene.
What is the SMILES notation for 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene?
The canonical SMILES for 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene is C#CCN1Cc2cn(nn2)CCN(CCN=[N+]=[N-])CCn2cc(nn2)C1.
What is the InChIKey of 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene?
The InChIKey is SEJZYJKKXQOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N11/c1-2-4-24-10-14-12-25(21-18-14)8-6-23(5-3-17-20-16)7-9-26-13-15(11-24)19-22-26/h1,12-13H,3-11H2.
What are the key properties of 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene?
11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene has a molecular weight of 355.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene is sourced from PubChem (CID 102395318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).