(2S)-9-(4-methoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 209185
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
• InChI: InChI=1S/C28H32N4O4/c1-28-26-25(21-5-3-4-6-23(21)29-26)22(19-7-9-20(35-2)10-8-19)17-32(28)24(33)18-31(27(28)34)12-11-30-13-15-36-16-14-30/h3-10,22,29H,11-18H2,1-2H3/t22?,28-/m0/s1
• InChIKey: OIDDFIHGBMTRCJ-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-methoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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-(4-methoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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: 164265095
• PubChem CID: 16402647

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3517859
• LogD (pH = 7.4): 1.7959039
• Log P: 1.8058822
• Molar Refractivity: 136.8686 cm^3
• Polarizability: 54.021423 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds