(8S)-6-[2-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199994
• Molecular Formular: C30H28ClN3O4
• Molecular Mass: 530.01402
• Monoisotopic Mass: 529.17683407
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)Cl)OC
• InChI: InChI=1S/C30H28ClN3O4/c1-37-20-11-12-26(38-2)23(15-20)29-28-22(21-5-3-4-6-24(21)32-28)16-25-30(36)33(17-27(35)34(25)29)14-13-18-7-9-19(31)10-8-18/h3-12,15,25,29,32H,13-14,16-17H2,1-2H3/t25-,29?/m0/s1
• InChIKey: UMXUPIHGDMDSGI-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)-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-[2-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)-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: 164255904
• PubChem CID: 16399529

CALCULATED PROPERTIES

• Acid pKa: 15.16775
• 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: 57.293003 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