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

• ChemBase ID: 206693
• Molecular Formular: C30H28ClN3O4
• Molecular Mass: 530.01402
• Monoisotopic Mass: 529.17683407
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28ClN3O4/c1-37-25-11-10-18(14-26(25)38-2)12-13-33-17-27(35)34-24(30(33)36)16-22-21-8-3-4-9-23(21)32-28(22)29(34)19-6-5-7-20(31)15-19/h3-11,14-15,24,29,32H,12-13,16-17H2,1-2H3/t24-,29?/m0/s1
• InChIKey: ZSOWSMLIKNLERA-CTLOQAHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(3-chlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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)-2-(3-chlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164262603
• PubChem CID: 16401662

CALCULATED PROPERTIES

• Acid pKa: 15.169927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.317943
• LogD (pH = 7.4): 4.317943
• Log P: 4.3179436
• Molar Refractivity: 145.4135 cm^3
• Polarizability: 57.295937 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds