1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene

C19H13N3 — CID 167116322

IUPAC1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene
SMILESc1cc2c3ccnc4c3n3c5c(nccc5c(c1)c23)CCC4
InChIInChI=1S/C19H13N3/c1-3-11-13-7-9-20-15-5-2-6-16-19-14(8-10-21-16)12(4-1)17(11)22(19)18(13)15/h1,3-4,7-10H,2,5-6H2
InChIKeyYHXIPPRXFBMPDT-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.12
Rot. Bonds

About 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene

1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene (PubChem CID 167116322) has the molecular formula C19H13N3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene.

Molecular Properties

Compound Name1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene
PubChem CID167116322
Molecular FormulaC19H13N3
Molecular Weight283.33 g/mol
Exact Mass283.11
IUPAC Name1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene
SMILESc1cc2c3ccnc4c3n3c5c(nccc5c(c1)c23)CCC4
InChIInChI=1S/C19H13N3/c1-3-11-13-7-9-20-15-5-2-6-16-19-14(8-10-21-16)12(4-1)17(11)22(19)18(13)15/h1,3-4,7-10H,2,5-6H2
InChIKeyYHXIPPRXFBMPDT-UHFFFAOYSA-N
XLogP4.12
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene?
The IUPAC name of 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene (CID 167116322) is 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene.
What is the SMILES notation for 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene?
The canonical SMILES for 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene is c1cc2c3ccnc4c3n3c5c(nccc5c(c1)c23)CCC4.
What is the InChIKey of 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene?
The InChIKey is YHXIPPRXFBMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3/c1-3-11-13-7-9-20-15-5-2-6-16-19-14(8-10-21-16)12(4-1)17(11)22(19)18(13)15/h1,3-4,7-10H,2,5-6H2.
What are the key properties of 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene?
1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene has a molecular weight of 283.33 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,17-triazahexacyclo[10.9.1.02,7.03,20.08,22.016,21]docosa-2,4,6,8(22),9,11,16,18,20-nonaene is sourced from PubChem (CID 167116322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).