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

C22H18N6O2 — CID 664005

IUPACN-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide
SMILESCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C22H18N6O2/c1-3-10-27-19(26-21(29)15-6-8-24-9-7-15)16(13-23)12-17-20(27)25-18-14(2)5-4-11-28(18)22(17)30/h4-9,11-12H,3,10H2,1-2H3/b26-19+
InChIKeyVOJGPZALZZJTSO-LGUFXXKBSA-N
MW398.43 g/mol
LogP2.38
Rot. Bonds3

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

N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide (PubChem CID 664005) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide
PubChem CID664005
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC NameN-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide
SMILESCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C22H18N6O2/c1-3-10-27-19(26-21(29)15-6-8-24-9-7-15)16(13-23)12-17-20(27)25-18-14(2)5-4-11-28(18)22(17)30/h4-9,11-12H,3,10H2,1-2H3/b26-19+
InChIKeyVOJGPZALZZJTSO-LGUFXXKBSA-N
XLogP2.38
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide?
The IUPAC name of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide (CID 664005) is N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide.
What is the SMILES notation for N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide?
The canonical SMILES for N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide is CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide?
The InChIKey is VOJGPZALZZJTSO-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-3-10-27-19(26-21(29)15-6-8-24-9-7-15)16(13-23)12-17-20(27)25-18-14(2)5-4-11-28(18)22(17)30/h4-9,11-12H,3,10H2,1-2H3/b26-19+.
What are the key properties of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide?
N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 2.38, 3 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-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)pyridine-4-carboxamide is sourced from PubChem (CID 664005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).