(2S)-12-methoxy-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: 203289
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H21N3O3/c1-25-22-18(19-14-16(31-2)10-11-20(19)26-22)12-13-27(25)24(30)28(23(25)29)21-9-5-7-15-6-3-4-8-17(15)21/h3-11,14,26H,12-13H2,1-2H3/t25-/m0/s1
• InChIKey: NTGHSRAAOAGTBW-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-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)-12-methoxy-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: 164259199
• PubChem CID: 6571094

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9147425
• LogD (pH = 7.4): 3.9147425
• Log P: 3.9147425
• Molar Refractivity: 116.8753 cm^3
• Polarizability: 47.160255 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds