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

C23H20N6O3 — CID 2005111

IUPACN-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
SMILESCCOCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C23H20N6O3/c1-2-32-13-5-12-29-20(27-22(30)16-7-9-25-10-8-16)17(15-24)14-18-21(29)26-19-6-3-4-11-28(19)23(18)31/h3-4,6-11,14H,2,5,12-13H2,1H3/b27-20+
InChIKeyOYEAGUBZVWSTGQ-NHFJDJAPSA-N
MW428.45 g/mol
LogP2.08
Rot. Bonds6

About N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-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-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide (PubChem CID 2005111) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-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-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
PubChem CID2005111
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC NameN-[5-cyano-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
SMILESCCOCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C23H20N6O3/c1-2-32-13-5-12-29-20(27-22(30)16-7-9-25-10-8-16)17(15-24)14-18-21(29)26-19-6-3-4-11-28(19)23(18)31/h3-4,6-11,14H,2,5,12-13H2,1H3/b27-20+
InChIKeyOYEAGUBZVWSTGQ-NHFJDJAPSA-N
XLogP2.08
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-2-oxo-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-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide (CID 2005111) is N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-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-7-(3-ethoxypropyl)-2-oxo-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-7-(3-ethoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide is CCOCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-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 OYEAGUBZVWSTGQ-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-2-32-13-5-12-29-20(27-22(30)16-7-9-25-10-8-16)17(15-24)14-18-21(29)26-19-6-3-4-11-28(19)23(18)31/h3-4,6-11,14H,2,5,12-13H2,1H3/b27-20+.
What are the key properties of N-[5-cyano-7-(3-ethoxypropyl)-2-oxo-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-7-(3-ethoxypropyl)-2-oxo-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 428.45 g/mol, XLogP of 2.08, 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)-2-oxo-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 2005111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).