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

• ChemBase ID: 210913
• Molecular Formular: C30H37N3O4
• Molecular Mass: 503.63248
• Monoisotopic Mass: 503.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C(CC)C
• InChI: InChI=1S/C30H37N3O4/c1-6-15-37-24-14-13-20(16-25(24)36-8-3)22-17-33-26(34)18-32(19(4)7-2)29(35)30(33,5)28-27(22)21-11-9-10-12-23(21)31-28/h9-14,16,19,22,31H,6-8,15,17-18H2,1-5H3/t19?,22?,30-/m0/s1
• InChIKey: HBUXZWLCRAOQDJ-AQHUEYBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-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-ethoxy-4-propoxyphenyl)-2-methyl-4-(sec-butyl)-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: 164266823
• PubChem CID: 16403553

CALCULATED PROPERTIES

• Acid pKa: 14.90226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3801107
• LogD (pH = 7.4): 4.3801103
• Log P: 4.3801107
• Molar Refractivity: 143.9508 cm^3
• Polarizability: 56.895874 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds