N-[5-cyano-11-methyl-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]-2-methylbenzamide

C27H27N5O3 — CID 4555059

About N-[5-cyano-11-methyl-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]-2-methylbenzamide

N-[5-cyano-11-methyl-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]-2-methylbenzamide (PubChem CID 4555059) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[5-cyano-11-methyl-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]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-cyano-11-methyl-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]-2-methylbenzamide
• PubChem CID: 4555059
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: N-[5-cyano-11-methyl-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]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C
• InChI: InChI=1S/C27H27N5O3/c1-17(2)35-14-8-13-31-24(30-26(33)21-11-6-5-9-18(21)3)20(16-28)15-22-25(31)29-23-19(4)10-7-12-32(23)27(22)34/h5-7,9-12,15,17H,8,13-14H2,1-4H3/b30-24+
• InChIKey: HLHAXTJLIMYSKL-BGABXYSRSA-N
• XLogP: 3.69
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.69
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 N-[5-cyano-11-methyl-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]-2-methylbenzamide?

The IUPAC name of N-[5-cyano-11-methyl-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]-2-methylbenzamide (CID 4555059) is N-[5-cyano-11-methyl-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]-2-methylbenzamide.

What is the SMILES notation for N-[5-cyano-11-methyl-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]-2-methylbenzamide?

The canonical SMILES for N-[5-cyano-11-methyl-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]-2-methylbenzamide is Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C.

What is the InChIKey of N-[5-cyano-11-methyl-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]-2-methylbenzamide?

The InChIKey is HLHAXTJLIMYSKL-BGABXYSRSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17(2)35-14-8-13-31-24(30-26(33)21-11-6-5-9-18(21)3)20(16-28)15-22-25(31)29-23-19(4)10-7-12-32(23)27(22)34/h5-7,9-12,15,17H,8,13-14H2,1-4H3/b30-24+.

What are the key properties of N-[5-cyano-11-methyl-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]-2-methylbenzamide?

N-[5-cyano-11-methyl-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]-2-methylbenzamide has a molecular weight of 469.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-11-methyl-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]-2-methylbenzamide is sourced from PubChem (CID 4555059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).