(15S)-10,13-bis(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 198516
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(ccc2)C)[nH]c2c1cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1cccc(c1)C
• InChI: InChI=1S/C27H23N3O2/c1-16-7-5-9-18(13-16)25-24-21(20-11-3-4-12-22(20)28-24)15-23-26(31)29(27(32)30(23)25)19-10-6-8-17(2)14-19/h3-14,23,25,28H,15H2,1-2H3/t23-,25?/m0/s1
• InChIKey: LGUNDKIDZSDIJC-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10,13-bis(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-10,13-bis(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164254426
• PubChem CID: 16399192

CALCULATED PROPERTIES

• Acid pKa: 12.927017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.461254
• LogD (pH = 7.4): 5.4612527
• Log P: 5.461254
• Molar Refractivity: 123.6138 cm^3
• Polarizability: 48.418167 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds