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

• ChemBase ID: 199652
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O4/c1-19-7-6-8-21(15-19)30-29-23(22-9-4-5-10-24(22)32-29)17-25-31(36)33(18-28(35)34(25)30)14-13-20-11-12-26(37-2)27(16-20)38-3/h4-12,15-16,25,30,32H,13-14,17-18H2,1-3H3/t25-,30?/m0/s1
• InChIKey: OTLUFWFSXXLQIY-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylphenyl)-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-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylphenyl)-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: 164255562
• PubChem CID: 16399446

CALCULATED PROPERTIES

• Acid pKa: 15.169941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.22732
• LogD (pH = 7.4): 4.22732
• Log P: 4.22732
• Molar Refractivity: 145.6499 cm^3
• Polarizability: 57.20767 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