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

• ChemBase ID: 196229
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccccc2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C30H29N3O2/c1-19(2)21-12-14-22(15-13-21)29-28-24(23-10-6-7-11-25(23)31-28)16-26-30(35)32(18-27(34)33(26)29)17-20-8-4-3-5-9-20/h3-15,19,26,29,31H,16-18H2,1-2H3/t26-,29?/m0/s1
• InChIKey: QDXBALMFVQFFLF-QUWDGAPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-2-[4-(propan-2-yl)phenyl]-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-benzyl-2-(4-isopropylphenyl)-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: 164252139
• PubChem CID: 16398737

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.985589
• LogD (pH = 7.4): 4.985589
• Log P: 4.985589
• Molar Refractivity: 137.1181 cm^3
• Polarizability: 54.049812 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds