N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide

C26H25N5O4 — CID 3780497

About N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide

N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide (PubChem CID 3780497) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide
• PubChem CID: 3780497
• Molecular Formula: C26H25N5O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.19
• IUPAC Name: N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1
• InChI: InChI=1S/C26H25N5O4/c1-17(2)35-13-7-12-31-23(29-25(32)18-8-6-9-20(14-18)34-3)19(16-27)15-21-24(31)28-22-10-4-5-11-30(22)26(21)33/h4-6,8-11,14-15,17H,7,12-13H2,1-3H3/b29-23+
• InChIKey: BPJWMHPODZWHJZ-BYNJWEBRSA-N
• XLogP: 3.09
• TPSA: 110.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide?

The IUPAC name of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide (CID 3780497) is N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide.

What is the SMILES notation for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide?

The canonical SMILES for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide is COc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)c1.

What is the InChIKey of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide?

The InChIKey is BPJWMHPODZWHJZ-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-17(2)35-13-7-12-31-23(29-25(32)18-8-6-9-20(14-18)34-3)19(16-27)15-21-24(31)28-22-10-4-5-11-30(22)26(21)33/h4-6,8-11,14-15,17H,7,12-13H2,1-3H3/b29-23+.

What are the key properties of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide?

N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide has a molecular weight of 471.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]-3-methoxybenzamide is sourced from PubChem (CID 3780497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).