(2S)-2-methyl-4-(naphthalen-1-yl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 203902
• Molecular Formular: C24H19N3O2
• Molecular Mass: 381.42656
• Monoisotopic Mass: 381.14772686
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N(c2cccc3c2cccc3)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H19N3O2/c1-24-21-18(17-10-4-5-11-19(17)25-21)13-14-26(24)23(29)27(22(24)28)20-12-6-8-15-7-2-3-9-16(15)20/h2-12,25H,13-14H2,1H3/t24-/m0/s1
• InChIKey: UOMVDGKSDDEYDI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(naphthalen-1-yl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(naphthalen-1-yl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164259812
• PubChem CID: 6571486

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.072414
• LogD (pH = 7.4): 4.072414
• Log P: 4.072414
• Molar Refractivity: 110.4121 cm^3
• Polarizability: 44.673504 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds