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

• ChemBase ID: 206057
• Molecular Formular: C28H23ClN4O4
• Molecular Mass: 514.95962
• Monoisotopic Mass: 514.14078292
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(Cl)cc2)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C28H23ClN4O4/c29-19-9-5-17(6-10-19)13-14-31-16-25(34)32-24(28(31)35)15-22-21-3-1-2-4-23(21)30-26(22)27(32)18-7-11-20(12-8-18)33(36)37/h1-12,24,27,30H,13-16H2/t24-,27?/m0/s1
• InChIKey: BWKYODHMXDNCEG-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-chlorophenyl)ethyl]-2-(4-nitrophenyl)-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)-6-[2-(4-chlorophenyl)ethyl]-2-(4-nitrophenyl)-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: 164261967
• PubChem CID: 16401511

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.57327
• LogD (pH = 7.4): 4.57327
• Log P: 4.57327
• Molar Refractivity: 139.8118 cm^3
• Polarizability: 54.120678 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds