N-[5-cyano-11-methyl-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

C25H24N6O3 — CID 664885

IUPACN-[5-cyano-11-methyl-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
SMILESCc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12
InChIInChI=1S/C25H24N6O3/c1-16(2)34-13-5-12-30-22(29-24(32)18-7-9-27-10-8-18)19(15-26)14-20-23(30)28-21-17(3)6-4-11-31(21)25(20)33/h4,6-11,14,16H,5,12-13H2,1-3H3/b29-22+
InChIKeyIVXYBZMFBDVZHZ-QUPMIFSKSA-N
MW456.51 g/mol
LogP2.78
Rot. Bonds6

About N-[5-cyano-11-methyl-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-11-methyl-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 664885) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[5-cyano-11-methyl-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-11-methyl-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 CID664885
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC NameN-[5-cyano-11-methyl-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
SMILESCc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12
InChIInChI=1S/C25H24N6O3/c1-16(2)34-13-5-12-30-22(29-24(32)18-7-9-27-10-8-18)19(15-26)14-20-23(30)28-21-17(3)6-4-11-31(21)25(20)33/h4,6-11,14,16H,5,12-13H2,1-3H3/b29-22+
InChIKeyIVXYBZMFBDVZHZ-QUPMIFSKSA-N
XLogP2.78
TPSA114.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.78
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-11-methyl-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-11-methyl-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 664885) is N-[5-cyano-11-methyl-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-11-methyl-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-11-methyl-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 Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12.
What is the InChIKey of N-[5-cyano-11-methyl-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 IVXYBZMFBDVZHZ-QUPMIFSKSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-16(2)34-13-5-12-30-22(29-24(32)18-7-9-27-10-8-18)19(15-26)14-20-23(30)28-21-17(3)6-4-11-31(21)25(20)33/h4,6-11,14,16H,5,12-13H2,1-3H3/b29-22+.
What are the key properties of N-[5-cyano-11-methyl-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-11-methyl-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 456.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-11-methyl-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 664885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).