6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C19H16N6O2 — CID 1039968

IUPAC6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C19H16N6O2/c1-11-4-3-7-24-17(11)23-18-14(19(24)27)8-13(16(21)26)15(20)25(18)10-12-5-2-6-22-9-12/h2-9,20H,10H2,1H3,(H2,21,26)/b20-15+
InChIKeyPQNQSRSERFJOKN-HMMYKYKNSA-N
MW360.38 g/mol
LogP0.98
Rot. Bonds3

About 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1039968) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID1039968
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C19H16N6O2/c1-11-4-3-7-24-17(11)23-18-14(19(24)27)8-13(16(21)26)15(20)25(18)10-12-5-2-6-22-9-12/h2-9,20H,10H2,1H3,(H2,21,26)/b20-15+
InChIKeyPQNQSRSERFJOKN-HMMYKYKNSA-N
XLogP0.98
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1039968) is 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(N)=O)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is PQNQSRSERFJOKN-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-11-4-3-7-24-17(11)23-18-14(19(24)27)8-13(16(21)26)15(20)25(18)10-12-5-2-6-22-9-12/h2-9,20H,10H2,1H3,(H2,21,26)/b20-15+.
What are the key properties of 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 360.38 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1039968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).