(2S)-8-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 210593
• Molecular Formular: C27H22N4O5
• Molecular Mass: 482.48738
• Monoisotopic Mass: 482.15901982
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc([N+](=O)[O-])cc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H22N4O5/c1-27-24-23(19-8-3-5-9-21(19)28-24)20(18-7-4-6-10-22(18)36-2)15-29(27)26(33)30(25(27)32)16-11-13-17(14-12-16)31(34)35/h3-14,20,28H,15H2,1-2H3/t20?,27-/m0/s1
• InChIKey: HTHQYWWLJVVXKR-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(2-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164266503
• PubChem CID: 16403377

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3640265
• LogD (pH = 7.4): 4.3640265
• Log P: 4.3640265
• Molar Refractivity: 132.3164 cm^3
• Polarizability: 51.07501 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds