(2S)-9-(2-chlorophenyl)-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: 207728
• Molecular Formular: C28H31ClN4O3
• Molecular Mass: 507.02374
• Monoisotopic Mass: 506.20846855
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN1CCOCC1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN1CCOCC1
• InChI: InChI=1S/C28H31ClN4O3/c1-28-26-25(20-8-3-5-10-23(20)30-26)21(19-7-2-4-9-22(19)29)17-33(28)24(34)18-32(27(28)35)12-6-11-31-13-15-36-16-14-31/h2-5,7-10,21,30H,6,11-18H2,1H3/t21?,28-/m0/s1
• InChIKey: OXOWQFAHRZOITE-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-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-(2-chlorophenyl)-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: 164263638
• PubChem CID: 16401907

CALCULATED PROPERTIES

• Acid pKa: 14.901651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1834109
• LogD (pH = 7.4): 2.500351
• Log P: 2.6275578
• Molar Refractivity: 140.0756 cm^3
• Polarizability: 55.210087 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds