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

• ChemBase ID: 197824
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(cc1)C(C)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(cc2)C(C)C)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O2/c1-15(2)17-9-7-16(8-10-17)12-25-28-14-23(29)27-13-21-19(11-22(27)24(28)30)18-5-3-4-6-20(18)26-21/h3-10,12,15,22,26H,11,13-14H2,1-2H3/b25-12+/t22-/m0/s1
• InChIKey: SKVVLXQWQLZTBF-RVRSLOCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-{[4-(propan-2-yl)phenyl]methylidene}amino]-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-isopropylphenyl)methylidene]amino]-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: 164253734
• PubChem CID: 9560449

CALCULATED PROPERTIES

• Acid pKa: 15.228617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3923297
• LogD (pH = 7.4): 3.392447
• Log P: 3.3924484
• Molar Refractivity: 116.4251 cm^3
• Polarizability: 45.13901 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds