(8S)-2-(4-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 204077
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: N12[C@H](C(=O)N(CC2=O)CCC)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O4/c1-2-11-25-13-20(28)26-19(23(25)29)12-17-16-5-3-4-6-18(16)24-21(17)22(26)14-7-9-15(10-8-14)27(30)31/h3-10,19,22,24H,2,11-13H2,1H3/t19-,22?/m0/s1
• InChIKey: REMYJTVERZBCDJ-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164259987
• PubChem CID: 16401047

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8354213
• LogD (pH = 7.4): 2.8354213
• Log P: 2.8354213
• Molar Refractivity: 114.912 cm^3
• Polarizability: 44.505142 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds