4-nitrophenyl 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate

• ChemBase ID: 175198
• Molecular Formular: C20H16N4O4
• Molecular Mass: 376.36544
• Monoisotopic Mass: 376.11715501
• SMILES: c12c(nccn1)cc1c(c2)C2CN(CC1C2)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CC2CC(C1)c1c2cc2c(c1)nccn2)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H16N4O4/c25-20(28-15-3-1-14(2-4-15)24(26)27)23-10-12-7-13(11-23)17-9-19-18(8-16(12)17)21-5-6-22-19/h1-6,8-9,12-13H,7,10-11H2
• InChIKey: XRIRHQDUNQALNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 5,8,14-triazatetracyclo[10.3.1.0^2,^1^1.0^4,^9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
• IUPAC Traditional name: 4-nitrophenyl 5,8,14-triazatetracyclo[10.3.1.0^2,^1^1.0^4,^9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
• Synonyms: 4-Nitrobenzoyl-7,8,9,10-tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine; 6,7,9,10-Tetrahydro-,6,10-methano-8H-pyrazino[2,3-h][3]benzazepine-8-carboxylic Acid 4-Nitrophenyl Ester; 4-Nitrobenzoyl Varenicline

Database IDs

• CAS Number: 1329651-19-5
• PubChem SID: 164231108
• PubChem CID: 71751046

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8347619
• LogD (pH = 7.4): 2.8348036
• Log P: 2.834804
• Molar Refractivity: 99.5948 cm^3
• Polarizability: 38.981342 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - N493625

Protected Varenicline derivative.