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

C23H21N5O4 — CID 2010896

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

N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide (PubChem CID 2010896) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide
• PubChem CID: 2010896
• Molecular Formula: C23H21N5O4
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.16
• IUPAC Name: N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide
• SMILES: CCOCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C23H21N5O4/c1-3-31-11-6-10-27-20(26-22(29)18-8-5-12-32-18)16(14-24)13-17-21(27)25-19-15(2)7-4-9-28(19)23(17)30/h4-5,7-9,12-13H,3,6,10-11H2,1-2H3/b26-20+
• InChIKey: BFJSSISVGWGVEQ-LHLOQNFPSA-N
• XLogP: 2.59
• TPSA: 114.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	2.59
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-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide?

The IUPAC name of N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide (CID 2010896) is N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide.

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

The canonical SMILES for N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide is CCOCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21.

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

The InChIKey is BFJSSISVGWGVEQ-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-3-31-11-6-10-27-20(26-22(29)18-8-5-12-32-18)16(14-24)13-17-21(27)25-19-15(2)7-4-9-28(19)23(17)30/h4-5,7-9,12-13H,3,6,10-11H2,1-2H3/b26-20+.

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

N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-7-(3-ethoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]furan-2-carboxamide is sourced from PubChem (CID 2010896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).