(2S)-8-(3-ethoxy-4-propoxyphenyl)-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: 213475
• Molecular Formular: C31H30N4O6
• Molecular Mass: 554.5931
• Monoisotopic Mass: 554.2165347
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc([N+](=O)[O-])cc2)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C31H30N4O6/c1-4-16-41-25-15-10-19(17-26(25)40-5-2)23-18-33-30(37)34(20-11-13-21(14-12-20)35(38)39)29(36)31(33,3)28-27(23)22-8-6-7-9-24(22)32-28/h6-15,17,23,32H,4-5,16,18H2,1-3H3/t23?,31-/m0/s1
• InChIKey: BIENOZAXCPQCLM-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-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-(3-ethoxy-4-propoxyphenyl)-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: 164269385
• PubChem CID: 16405068

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.442494
• LogD (pH = 7.4): 5.442494
• Log P: 5.442494
• Molar Refractivity: 152.8008 cm^3
• Polarizability: 59.119965 Å^3
• Polar Surface Area: 120.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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