(2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(propan-2-yl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 209341
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C(C)C)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C30H29N3O3/c1-18(2)19-13-15-20(16-14-19)33-28(34)30(3)27-26(22-10-5-7-11-24(22)31-27)23(17-32(30)29(33)35)21-9-6-8-12-25(21)36-4/h5-16,18,23,31H,17H2,1-4H3/t23?,30-/m0/s1
• InChIKey: YXUBIQKBPPOZFA-POYPGSECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(propan-2-yl)phenyl]-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)-4-(4-isopropylphenyl)-8-(2-methoxyphenyl)-2-methyl-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: 164265251
• PubChem CID: 16402727

CALCULATED PROPERTIES

• Acid pKa: 14.899626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6690516
• LogD (pH = 7.4): 5.6690516
• Log P: 5.6690516
• Molar Refractivity: 139.1825 cm^3
• Polarizability: 54.683117 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds