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

• ChemBase ID: 212391
• Molecular Formular: C35H33N3O4
• Molecular Mass: 559.65422
• Monoisotopic Mass: 559.24710655
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(C(C2)c2cc(c(cc2)OCCC)OCC)c2c([nH]1)cccc2)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1cccc2c1cccc2
• InChI: InChI=1S/C35H33N3O4/c1-4-19-42-29-18-17-23(20-30(29)41-5-2)26-21-37-34(40)38(28-16-10-12-22-11-6-7-13-24(22)28)33(39)35(37,3)32-31(26)25-14-8-9-15-27(25)36-32/h6-18,20,26,36H,4-5,19,21H2,1-3H3/t26?,35-/m0/s1
• InChIKey: AUIPSEJJDDXHMK-KYCPNWFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(naphthalen-1-yl)-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-(naphthalen-1-yl)-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: 164268301
• PubChem CID: 16404432

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4919863
• LogD (pH = 7.4): 6.4919863
• Log P: 6.4919863
• Molar Refractivity: 161.9263 cm^3
• Polarizability: 64.81473 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds