10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C17H13N3 — CID 118933051

IUPAC10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCc1nc2c3ccccc3c3cncc4c3n2c1CC4
InChIInChI=1S/C17H13N3/c1-10-15-7-6-11-8-18-9-14-12-4-2-3-5-13(12)17(19-10)20(15)16(11)14/h2-5,8-9H,6-7H2,1H3
InChIKeyVMKJTSMKFUBSHB-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.44
Rot. Bonds

About 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 118933051) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

Compound Name10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
PubChem CID118933051
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCc1nc2c3ccccc3c3cncc4c3n2c1CC4
InChIInChI=1S/C17H13N3/c1-10-15-7-6-11-8-18-9-14-12-4-2-3-5-13(12)17(19-10)20(15)16(11)14/h2-5,8-9H,6-7H2,1H3
InChIKeyVMKJTSMKFUBSHB-UHFFFAOYSA-N
XLogP3.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The IUPAC name of 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 118933051) is 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.
What is the SMILES notation for 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The canonical SMILES for 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is Cc1nc2c3ccccc3c3cncc4c3n2c1CC4.
What is the InChIKey of 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The InChIKey is VMKJTSMKFUBSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-10-15-7-6-11-8-18-9-14-12-4-2-3-5-13(12)17(19-10)20(15)16(11)14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 259.31 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 118933051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).