21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione

C26H19N3O2 — CID 5138664

IUPAC21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C23N=NCC12C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C26H19N3O2/c30-23-25-15-27-28-26(25,24(31)29(23)14-16-8-2-1-3-9-16)22-19-12-6-4-10-17(19)21(25)18-11-5-7-13-20(18)22/h1-13,21-22H,14-15H2
InChIKeyPHRHTQYNJSCNHX-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.04
Rot. Bonds2

About 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione

21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione (PubChem CID 5138664) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione.

Molecular Properties

Compound Name21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione
PubChem CID5138664
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C23N=NCC12C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C26H19N3O2/c30-23-25-15-27-28-26(25,24(31)29(23)14-16-8-2-1-3-9-16)22-19-12-6-4-10-17(19)21(25)18-11-5-7-13-20(18)22/h1-13,21-22H,14-15H2
InChIKeyPHRHTQYNJSCNHX-UHFFFAOYSA-N
XLogP4.04
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione?
The IUPAC name of 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione (CID 5138664) is 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione.
What is the SMILES notation for 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione?
The canonical SMILES for 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione is O=C1N(Cc2ccccc2)C(=O)C23N=NCC12C1c2ccccc2C3c2ccccc21.
What is the InChIKey of 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione?
The InChIKey is PHRHTQYNJSCNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2/c30-23-25-15-27-28-26(25,24(31)29(23)14-16-8-2-1-3-9-16)22-19-12-6-4-10-17(19)21(25)18-11-5-7-13-20(18)22/h1-13,21-22H,14-15H2.
What are the key properties of 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione?
21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione has a molecular weight of 405.46 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-benzyl-16,17,21-triazahexacyclo[6.6.5.315,19.02,7.09,14.015,19]docosa-2,4,6,9,11,13,16-heptaene-20,22-dione is sourced from PubChem (CID 5138664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).