(2S)-4-[3-(1H-imidazol-1-yl)propyl]-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: 209775
• Molecular Formular: C28H29N5O3
• Molecular Mass: 483.56156
• Monoisotopic Mass: 483.22703981
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCn1cncc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCn1cncc1
• InChI: InChI=1S/C28H29N5O3/c1-28-26-25(20-9-3-5-10-22(20)30-26)21(19-8-4-6-11-23(19)36-2)16-33(28)24(34)17-32(27(28)35)14-7-13-31-15-12-29-18-31/h3-6,8-12,15,18,21,30H,7,13-14,16-17H2,1-2H3/t21?,28-/m0/s1
• InChIKey: FLINWPMWWVKSBV-QVWGJOIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164265685
• PubChem CID: 16402950

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4397887
• LogD (pH = 7.4): 1.9039595
• Log P: 1.9726248
• Molar Refractivity: 136.5809 cm^3
• Polarizability: 53.415695 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds