1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide

C12H10N4O — CID 141159984

IUPAC1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide
SMILESNC(=O)C1=CN2C=C3N=CC=CN3C=C2C=C1
InChIInChI=1S/C12H10N4O/c13-12(17)9-2-3-10-7-15-5-1-4-14-11(15)8-16(10)6-9/h1-8H,(H2,13,17)
InChIKeyLPRSVXYNBLRSBQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.78
Rot. Bonds1

About 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide

1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide (PubChem CID 141159984) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide.

Molecular Properties

Compound Name1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide
PubChem CID141159984
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide
SMILESNC(=O)C1=CN2C=C3N=CC=CN3C=C2C=C1
InChIInChI=1S/C12H10N4O/c13-12(17)9-2-3-10-7-15-5-1-4-14-11(15)8-16(10)6-9/h1-8H,(H2,13,17)
InChIKeyLPRSVXYNBLRSBQ-UHFFFAOYSA-N
XLogP0.78
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide?
The IUPAC name of 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide (CID 141159984) is 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide.
What is the SMILES notation for 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide?
The canonical SMILES for 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide is NC(=O)C1=CN2C=C3N=CC=CN3C=C2C=C1.
What is the InChIKey of 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide?
The InChIKey is LPRSVXYNBLRSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-12(17)9-2-3-10-7-15-5-1-4-14-11(15)8-16(10)6-9/h1-8H,(H2,13,17).
What are the key properties of 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide?
1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-2,4,6,9,11,13-hexaene-13-carboxamide is sourced from PubChem (CID 141159984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).