(2R)-2-methyl-4-[(E)-(naphthalen-1-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 196255
• Molecular Formular: C26H22N4O2
• Molecular Mass: 422.47848
• Monoisotopic Mass: 422.17427596
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C1CN(/N=C/c2cccc3c2cccc3)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H22N4O2/c1-26-24-21(20-11-4-5-12-22(20)28-24)13-14-29(26)23(31)16-30(25(26)32)27-15-18-9-6-8-17-7-2-3-10-19(17)18/h2-12,15,28H,13-14,16H2,1H3/b27-15+/t26-/m1/s1
• InChIKey: MGBKZBZTBBSGAX-MWMRXLLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-methyl-4-[(E)-(naphthalen-1-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2R)-2-methyl-4-[(E)-(naphthalen-1-ylmethylidene)amino]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164252165
• PubChem CID: 16398741

CALCULATED PROPERTIES

• Acid pKa: 14.98768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.569608
• LogD (pH = 7.4): 3.569681
• Log P: 3.569682
• Molar Refractivity: 123.3978 cm^3
• Polarizability: 49.0793 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds