(8S)-6-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201528
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)/N=C/c1ccc(N(C)C)cc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(/N=C/c2ccc(cc2)N(C)C)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C25H27N5O2/c1-25(2)23-19(18-7-5-6-8-20(18)27-23)13-21-24(32)29(15-22(31)30(21)25)26-14-16-9-11-17(12-10-16)28(3)4/h5-12,14,21,27H,13,15H2,1-4H3/b26-14+/t21-/m0/s1
• InChIKey: XAKGKDLWNAJGBW-WMPMWDHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-2,2-dimethyl-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-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-2,2-dimethyl-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: 164257438
• PubChem CID: 16399870

CALCULATED PROPERTIES

• Acid pKa: 15.111937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.225715
• LogD (pH = 7.4): 2.9295337
• Log P: 2.9526348
• Molar Refractivity: 125.7199 cm^3
• Polarizability: 48.19376 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds