(2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209592
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC
• InChI: InChI=1S/C28H33N3O4/c1-5-13-30-17-24(32)31-16-20(18-11-12-22(35-14-6-2)23(15-18)34-4)25-19-9-7-8-10-21(19)29-26(25)28(31,3)27(30)33/h7-12,15,20,29H,5-6,13-14,16-17H2,1-4H3/t20?,28-/m0/s1
• InChIKey: LDLLQQPQLQFWIF-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164265502
• PubChem CID: 16402855

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6067276
• LogD (pH = 7.4): 3.6067276
• Log P: 3.6067276
• Molar Refractivity: 134.7834 cm^3
• Polarizability: 53.209774 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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