(8S)-6-[2-(4-chlorophenyl)ethyl]-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: 201795
• Molecular Formular: C29H26ClN3O3
• Molecular Mass: 499.98804
• Monoisotopic Mass: 499.16626939
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C29H26ClN3O3/c1-36-21-6-4-5-19(15-21)28-27-23(22-7-2-3-8-24(22)31-27)16-25-29(35)32(17-26(34)33(25)28)14-13-18-9-11-20(30)12-10-18/h2-12,15,25,28,31H,13-14,16-17H2,1H3/t25-,28?/m0/s1
• InChIKey: ALPGGIVUOQAYLT-ALLRNTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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: 164257705
• PubChem CID: 16399931

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4756145
• LogD (pH = 7.4): 4.4756145
• Log P: 4.4756145
• Molar Refractivity: 138.9503 cm^3
• Polarizability: 54.777878 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds