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

C24H22N6O3 — CID 663388

IUPACN-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
SMILESCC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C24H22N6O3/c1-16(2)33-13-5-12-30-21(28-23(31)17-7-9-26-10-8-17)18(15-25)14-19-22(30)27-20-6-3-4-11-29(20)24(19)32/h3-4,6-11,14,16H,5,12-13H2,1-2H3/b28-21+
InChIKeyFDOKQVZAJATZRG-SGWCAAJKSA-N
MW442.48 g/mol
LogP2.47
Rot. Bonds6

About N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-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-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide (PubChem CID 663388) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-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-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
PubChem CID663388
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC NameN-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide
SMILESCC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C24H22N6O3/c1-16(2)33-13-5-12-30-21(28-23(31)17-7-9-26-10-8-17)18(15-25)14-19-22(30)27-20-6-3-4-11-29(20)24(19)32/h3-4,6-11,14,16H,5,12-13H2,1-2H3/b28-21+
InChIKeyFDOKQVZAJATZRG-SGWCAAJKSA-N
XLogP2.47
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.47
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-2-oxo-7-(3-propan-2-yloxypropyl)-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-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide (CID 663388) is N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-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-2-oxo-7-(3-propan-2-yloxypropyl)-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-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene]pyridine-4-carboxamide is CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-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 FDOKQVZAJATZRG-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-16(2)33-13-5-12-30-21(28-23(31)17-7-9-26-10-8-17)18(15-25)14-19-22(30)27-20-6-3-4-11-29(20)24(19)32/h3-4,6-11,14,16H,5,12-13H2,1-2H3/b28-21+.
What are the key properties of N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-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-2-oxo-7-(3-propan-2-yloxypropyl)-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 442.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-oxo-7-(3-propan-2-yloxypropyl)-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 663388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).