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

• ChemBase ID: 209815
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)c1ccc(cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC1CCCO1
• InChI: InChI=1S/C27H29N3O4/c1-27-25-24(20-7-3-4-8-22(20)28-25)21(17-9-11-18(33-2)12-10-17)15-30(27)23(31)16-29(26(27)32)14-19-6-5-13-34-19/h3-4,7-12,19,21,28H,5-6,13-16H2,1-2H3/t19?,21?,27-/m0/s1
• InChIKey: LFOQQSLBZMDCSA-GASOQUEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-methoxyphenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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: 164265725
• PubChem CID: 16402972

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4243271
• LogD (pH = 7.4): 2.4243271
• Log P: 2.4243271
• Molar Refractivity: 128.0297 cm^3
• Polarizability: 50.652523 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds