(2S)-4-amino-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210006
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: [C@@]12(N(C(=O)CN(C2=O)N)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)N
• InChI: InChI=1S/C22H22N4O3/c1-22-20-19(14-8-3-5-9-16(14)24-20)15(13-7-4-6-10-17(13)29-2)11-25(22)18(27)12-26(23)21(22)28/h3-10,15,24H,11-12,23H2,1-2H3/t15?,22-/m0/s1
• InChIKey: AEKXBOQQURHNNE-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-amino-9-(2-methoxyphenyl)-2-methyl-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: (2S)-4-amino-9-(2-methoxyphenyl)-2-methyl-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: 164265916
• PubChem CID: 16403065

CALCULATED PROPERTIES

• Acid pKa: 14.899334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4849149
• LogD (pH = 7.4): 1.4855778
• Log P: 1.4855863
• Molar Refractivity: 109.3624 cm^3
• Polarizability: 42.908005 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds