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

• ChemBase ID: 212774
• Molecular Formular: C33H35N3O5
• Molecular Mass: 553.6481
• Monoisotopic Mass: 553.25767124
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2c(OCC)cccc2)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)c1ccccc1OCC
• InChI: InChI=1S/C33H35N3O5/c1-5-18-41-27-17-16-21(19-28(27)40-7-3)23-20-35-32(38)36(25-14-10-11-15-26(25)39-6-2)31(37)33(35,4)30-29(23)22-12-8-9-13-24(22)34-30/h8-17,19,23,34H,5-7,18,20H2,1-4H3/t23?,33-/m0/s1
• InChIKey: ADTWKQXPFVZHFT-PLWXKYDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-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)-4-(2-ethoxyphenyl)-2-methyl-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: 164268684
• PubChem CID: 16404651

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7016463
• LogD (pH = 7.4): 5.7016463
• Log P: 5.7016463
• Molar Refractivity: 156.6879 cm^3
• Polarizability: 61.622242 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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