(8S)-6-(2-methoxyethyl)-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: 199181
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-6-5-7-16(12-15)23-22-18(17-8-3-4-9-19(17)25-22)13-20-24(29)26(10-11-30-2)14-21(28)27(20)23/h3-9,12,20,23,25H,10-11,13-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: LSCLDHJUDXSUFI-AJZOCDQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methoxyethyl)-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-methoxyethyl)-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: 164255091
• PubChem CID: 16399345

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4825528
• LogD (pH = 7.4): 2.4825528
• Log P: 2.4825528
• Molar Refractivity: 114.3994 cm^3
• Polarizability: 45.10664 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds