(2S)-9-(4-ethylphenyl)-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: 208216
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
• InChI: InChI=1S/C29H34N4O3/c1-3-20-8-10-21(11-9-20)23-18-33-25(34)19-32(13-12-31-14-16-36-17-15-31)28(35)29(33,2)27-26(23)22-6-4-5-7-24(22)30-27/h4-11,23,30H,3,12-19H2,1-2H3/t23?,29-/m0/s1
• InChIKey: BHVPLKSEPWQILE-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-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-ethylphenyl)-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: 164264126
• PubChem CID: 16402138

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4674473
• LogD (pH = 7.4): 2.9115653
• Log P: 2.9215436
• Molar Refractivity: 140.0476 cm^3
• Polarizability: 55.117855 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds