1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide

C13H12N4O — CID 175760060

IUPAC1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide
SMILESNC(=O)C1=CN2C(=CN3C=C4C=C4CN2C3)C=C1
InChIInChI=1S/C13H12N4O/c14-13(18)9-1-2-12-7-15-4-10-3-11(10)5-16(8-15)17(12)6-9/h1-4,6-7H,5,8H2,(H2,14,18)
InChIKeyRERNUOAATGAGLS-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.40
Rot. Bonds1

About 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide

1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide (PubChem CID 175760060) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide.

Molecular Properties

Compound Name1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide
PubChem CID175760060
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide
SMILESNC(=O)C1=CN2C(=CN3C=C4C=C4CN2C3)C=C1
InChIInChI=1S/C13H12N4O/c14-13(18)9-1-2-12-7-15-4-10-3-11(10)5-16(8-15)17(12)6-9/h1-4,6-7H,5,8H2,(H2,14,18)
InChIKeyRERNUOAATGAGLS-UHFFFAOYSA-N
XLogP0.40
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide?
The IUPAC name of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide (CID 175760060) is 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide.
What is the SMILES notation for 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide?
The canonical SMILES for 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide is NC(=O)C1=CN2C(=CN3C=C4C=C4CN2C3)C=C1.
What is the InChIKey of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide?
The InChIKey is RERNUOAATGAGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-13(18)9-1-2-12-7-15-4-10-3-11(10)5-16(8-15)17(12)6-9/h1-4,6-7H,5,8H2,(H2,14,18).
What are the key properties of 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide?
1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide has a molecular weight of 240.27 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,9-triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide is sourced from PubChem (CID 175760060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).