(8S)-6-[(E)-[(2-methoxynaphthalen-1-yl)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: 197042
• Molecular Formular: C26H22N4O3
• Molecular Mass: 438.47788
• Monoisotopic Mass: 438.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c3c(ccc1OC)cccc3)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1ccc2c(c1/C=N/N1CC(=O)N3[C@H](C1=O)Cc1c(C3)[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C26H22N4O3/c1-33-24-11-10-16-6-2-3-7-17(16)20(24)13-27-30-15-25(31)29-14-22-19(12-23(29)26(30)32)18-8-4-5-9-21(18)28-22/h2-11,13,23,28H,12,14-15H2,1H3/b27-13+/t23-/m0/s1
• InChIKey: LBDNAYNMQZXGGC-LWVVSQLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(2-methoxynaphthalen-1-yl)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)-[(2-methoxynaphthalen-1-yl)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: 164252952
• PubChem CID: 16398898

CALCULATED PROPERTIES

• Acid pKa: 15.228474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9792266
• LogD (pH = 7.4): 2.9792445
• Log P: 2.9792447
• Molar Refractivity: 125.1477 cm^3
• Polarizability: 49.72851 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds