(8S)-6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 203372
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCCC1
• InChI: InChI=1S/C28H31N3O3/c1-34-20-12-8-9-18(15-20)27-26-22(21-13-6-7-14-23(21)29-26)16-24-28(33)30(17-25(32)31(24)27)19-10-4-2-3-5-11-19/h6-9,12-15,19,24,27,29H,2-5,10-11,16-17H2,1H3/t24-,27?/m0/s1
• InChIKey: MJSQSRWIJXBFDJ-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164259282
• PubChem CID: 16400701

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.102275
• LogD (pH = 7.4): 4.102275
• Log P: 4.102275
• Molar Refractivity: 130.3931 cm^3
• Polarizability: 51.810127 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds