(3E,5Z)-3-bromo-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]octa-3,5,7-trienamide

C25H24BrN5O3 — CID 18532351

IUPAC(3E,5Z)-3-bromo-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]octa-3,5,7-trienamide
SMILESC=C/C=C\C=C(\Br)CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C25H24BrN5O3/c1-3-5-6-10-19(26)16-22(32)29-23-18(17-27)15-20-24(31(23)13-9-14-34-4-2)28-21-11-7-8-12-30(21)25(20)33/h3,5-8,10-12,15H,1,4,9,13-14,16H2,2H3/b6-5-,19-10+,29-23+
InChIKeyMBNHHCGUHAODLY-JTPAIEHZSA-N
MW522.40 g/mol
LogP3.79
Rot. Bonds9

About (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide

(3E,5Z)-3-bromo-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]octa-3,5,7-trienamide (PubChem CID 18532351) has the molecular formula C25H24BrN5O3 and a molecular weight of 522.40 g/mol. Its IUPAC name is (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide.

Molecular Properties

Compound Name(3E,5Z)-3-bromo-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]octa-3,5,7-trienamide
PubChem CID18532351
Molecular FormulaC25H24BrN5O3
Molecular Weight522.40 g/mol
Exact Mass521.11
IUPAC Name(3E,5Z)-3-bromo-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]octa-3,5,7-trienamide
SMILESC=C/C=C\C=C(\Br)CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOCC
InChIInChI=1S/C25H24BrN5O3/c1-3-5-6-10-19(26)16-22(32)29-23-18(17-27)15-20-24(31(23)13-9-14-34-4-2)28-21-11-7-8-12-30(21)25(20)33/h3,5-8,10-12,15H,1,4,9,13-14,16H2,2H3/b6-5-,19-10+,29-23+
InChIKeyMBNHHCGUHAODLY-JTPAIEHZSA-N
XLogP3.79
TPSA101.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 53.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide?
The IUPAC name of (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide (CID 18532351) is (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide.
What is the SMILES notation for (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide?
The canonical SMILES for (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide is C=C/C=C\C=C(\Br)CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1CCCOCC.
What is the InChIKey of (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide?
The InChIKey is MBNHHCGUHAODLY-JTPAIEHZSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c1-3-5-6-10-19(26)16-22(32)29-23-18(17-27)15-20-24(31(23)13-9-14-34-4-2)28-21-11-7-8-12-30(21)25(20)33/h3,5-8,10-12,15H,1,4,9,13-14,16H2,2H3/b6-5-,19-10+,29-23+.
What are the key properties of (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide?
(3E,5Z)-3-bromo-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]octa-3,5,7-trienamide has a molecular weight of 522.40 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-bromo-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]octa-3,5,7-trienamide is sourced from PubChem (CID 18532351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).