(2S)-4-cycloheptyl-13-methoxy-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: 203532
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C1CCCCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CCCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-23-21-17(18-13-16(29-2)9-10-19(18)24-21)11-12-26(23)20(27)14-25(22(23)28)15-7-5-3-4-6-8-15/h9-10,13,15,24H,3-8,11-12,14H2,1-2H3/t23-/m0/s1
• InChIKey: KMXKQPAMENHLAA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cycloheptyl-13-methoxy-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)-4-cycloheptyl-13-methoxy-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

Database IDs

• PubChem SID: 164259442
• PubChem CID: 6571257

CALCULATED PROPERTIES

• Acid pKa: 15.334272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7508006
• LogD (pH = 7.4): 2.7508006
• Log P: 2.7508006
• Molar Refractivity: 110.8236 cm^3
• Polarizability: 44.05082 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds