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]-3-methylbenzamide

C26H25N5O3 — CID 2013385

IUPACN-[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]-3-methylbenzamide
SMILESCCOCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C26H25N5O3/c1-4-34-13-7-12-30-23(29-25(32)19-10-5-8-17(2)14-19)20(16-27)15-21-24(30)28-22-18(3)9-6-11-31(22)26(21)33/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3/b29-23+
InChIKeyHCXGSICGFQANEU-BYNJWEBRSA-N
MW455.52 g/mol
LogP3.31
Rot. Bonds6

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]-3-methylbenzamide

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]-3-methylbenzamide (PubChem CID 2013385) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 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]-3-methylbenzamide.

Molecular Properties

Compound NameN-[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]-3-methylbenzamide
PubChem CID2013385
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[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]-3-methylbenzamide
SMILESCCOCCCn1/c(=N/C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C26H25N5O3/c1-4-34-13-7-12-30-23(29-25(32)19-10-5-8-17(2)14-19)20(16-27)15-21-24(30)28-22-18(3)9-6-11-31(22)26(21)33/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3/b29-23+
InChIKeyHCXGSICGFQANEU-BYNJWEBRSA-N
XLogP3.31
TPSA101.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-3-methylbenzamide?
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]-3-methylbenzamide (CID 2013385) 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]-3-methylbenzamide.
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]-3-methylbenzamide?
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]-3-methylbenzamide is CCOCCCn1/c(=N/C(=O)c2cccc(C)c2)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]-3-methylbenzamide?
The InChIKey is HCXGSICGFQANEU-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-4-34-13-7-12-30-23(29-25(32)19-10-5-8-17(2)14-19)20(16-27)15-21-24(30)28-22-18(3)9-6-11-31(22)26(21)33/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3/b29-23+.
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]-3-methylbenzamide?
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]-3-methylbenzamide has a molecular weight of 455.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3-methylbenzamide is sourced from PubChem (CID 2013385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).