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

• ChemBase ID: 208402
• Molecular Formular: C29H34N4O4
• Molecular Mass: 502.60466
• Monoisotopic Mass: 502.25800559
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN1CCOCC1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN1CCOCC1
• InChI: InChI=1S/C29H34N4O4/c1-29-27-26(22-6-3-4-7-24(22)30-27)23(20-8-10-21(36-2)11-9-20)18-33(29)25(34)19-32(28(29)35)13-5-12-31-14-16-37-17-15-31/h3-4,6-11,23,30H,5,12-19H2,1-2H3/t23?,29-/m0/s1
• InChIKey: CUFWRUHWAVLWIX-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-methoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)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-(4-methoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)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: 164264312
• PubChem CID: 16402226

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4216949
• LogD (pH = 7.4): 1.7386351
• Log P: 1.8658419
• Molar Refractivity: 141.734 cm^3
• Polarizability: 55.86374 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds