(8S)-6-[(3-methoxyphenyl)methyl]-2-(naphthalen-1-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198778
• Molecular Formular: C32H27N3O3
• Molecular Mass: 501.57508
• Monoisotopic Mass: 501.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cc(OC)ccc1)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2
• InChI: InChI=1S/C32H27N3O3/c1-38-22-11-6-8-20(16-22)18-34-19-29(36)35-28(32(34)37)17-26-24-13-4-5-15-27(24)33-30(26)31(35)25-14-7-10-21-9-2-3-12-23(21)25/h2-16,28,31,33H,17-19H2,1H3/t28-,31?/m0/s1
• InChIKey: UKCOVSGVUJGCLZ-NPHAVVRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3-methoxyphenyl)methyl]-2-(naphthalen-1-yl)-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-[(3-methoxyphenyl)methyl]-2-(naphthalen-1-yl)-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: 164254688
• PubChem CID: 16399249

CALCULATED PROPERTIES

• Acid pKa: 15.169439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5723853
• LogD (pH = 7.4): 4.5723853
• Log P: 4.5723853
• Molar Refractivity: 145.8407 cm^3
• Polarizability: 58.645195 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds