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

C24H20ClN5O3 — CID 3798046

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

4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide (PubChem CID 3798046) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
• PubChem CID: 3798046
• Molecular Formula: C24H20ClN5O3
• Molecular Weight: 461.91 g/mol
• Exact Mass: 461.13
• IUPAC Name: 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide
• SMILES: CCOCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C24H20ClN5O3/c1-2-33-13-5-12-30-21(28-23(31)16-7-9-18(25)10-8-16)17(15-26)14-19-22(30)27-20-6-3-4-11-29(20)24(19)32/h3-4,6-11,14H,2,5,12-13H2,1H3/b28-21+
• InChIKey: ROQQUOSMQLVHBU-SGWCAAJKSA-N
• XLogP: 3.34
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.91
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide (CID 3798046) is 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide.

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

The canonical SMILES for 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide is CCOCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21.

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

The InChIKey is ROQQUOSMQLVHBU-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-2-33-13-5-12-30-21(28-23(31)16-7-9-18(25)10-8-16)17(15-26)14-19-22(30)27-20-6-3-4-11-29(20)24(19)32/h3-4,6-11,14H,2,5,12-13H2,1H3/b28-21+.

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

4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide has a molecular weight of 461.91 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]benzamide is sourced from PubChem (CID 3798046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).