5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C34H38N6 — CID 66860951

IUPAC5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIInChI=1S/2C17H19N3/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2*2-8,16H,9-12H2,1H3
InChIKeyCTQGQDANMDECSI-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.96
Rot. Bonds

About 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 66860951) has the molecular formula C34H38N6 and a molecular weight of 530.72 g/mol. Its IUPAC name is 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Name5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID66860951
Molecular FormulaC34H38N6
Molecular Weight530.72 g/mol
Exact Mass530.32
IUPAC Name5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIInChI=1S/2C17H19N3/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2*2-8,16H,9-12H2,1H3
InChIKeyCTQGQDANMDECSI-UHFFFAOYSA-N
XLogP4.96
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 66860951) is 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is CN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1.
What is the InChIKey of 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is CTQGQDANMDECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19N3/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2*2-8,16H,9-12H2,1H3.
What are the key properties of 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 530.72 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 66860951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).