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

C22H17N7O3 — CID 18821938

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

6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18821938) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18821938
• Molecular Formula: C22H17N7O3
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.14
• IUPAC Name: 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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(=O)Nc2cc(C)on2)cc2c(=O)n3ccccc3nc2n1Cc1ccncc1
• InChI: InChI=1S/C22H17N7O3/c1-13-10-17(27-32-13)25-21(30)15-11-16-20(26-18-4-2-3-9-28(18)22(16)31)29(19(15)23)12-14-5-7-24-8-6-14/h2-11,23H,12H2,1H3,(H,25,27,30)/b23-19+
• InChIKey: NRAMURMVBVYHDZ-FCDQGJHFSA-N
• XLogP: 2.12
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18821938) is 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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(=O)Nc2cc(C)on2)cc2c(=O)n3ccccc3nc2n1Cc1ccncc1.

What is the InChIKey of 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is NRAMURMVBVYHDZ-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H17N7O3/c1-13-10-17(27-32-13)25-21(30)15-11-16-20(26-18-4-2-3-9-28(18)22(16)31)29(19(15)23)12-14-5-7-24-8-6-14/h2-11,23H,12H2,1H3,(H,25,27,30)/b23-19+.

What are the key properties of 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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 427.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-7-(pyridin-4-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 18821938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).