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

C24H22N6O2 — CID 2014688

IUPACN-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide
SMILESCCCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C24H22N6O2/c1-3-4-5-11-29-21(28-23(31)17-9-6-10-26-15-17)18(14-25)13-19-22(29)27-20-16(2)8-7-12-30(20)24(19)32/h6-10,12-13,15H,3-5,11H2,1-2H3/b28-21+
InChIKeyBXIUCASRCJXMBS-SGWCAAJKSA-N
MW426.48 g/mol
LogP3.16
Rot. Bonds5

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

N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide (PubChem CID 2014688) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide
PubChem CID2014688
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide
SMILESCCCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C24H22N6O2/c1-3-4-5-11-29-21(28-23(31)17-9-6-10-26-15-17)18(14-25)13-19-22(29)27-20-16(2)8-7-12-30(20)24(19)32/h6-10,12-13,15H,3-5,11H2,1-2H3/b28-21+
InChIKeyBXIUCASRCJXMBS-SGWCAAJKSA-N
XLogP3.16
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.16
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'}

Analyze N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide?
The IUPAC name of N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide (CID 2014688) is N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide.
What is the SMILES notation for N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide?
The canonical SMILES for N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide is CCCCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide?
The InChIKey is BXIUCASRCJXMBS-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-3-4-5-11-29-21(28-23(31)17-9-6-10-26-15-17)18(14-25)13-19-22(29)27-20-16(2)8-7-12-30(20)24(19)32/h6-10,12-13,15H,3-5,11H2,1-2H3/b28-21+.
What are the key properties of N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide?
N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.16, 5 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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-3-carboxamide is sourced from PubChem (CID 2014688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).