(2S)-4-cyclopropyl-9-(2,3-dimethoxyphenyl)-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: 210446
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C26H27N3O4/c1-26-24-22(17-7-4-5-9-19(17)27-24)18(16-8-6-10-20(32-2)23(16)33-3)13-29(26)21(30)14-28(25(26)31)15-11-12-15/h4-10,15,18,27H,11-14H2,1-3H3/t18?,26-/m0/s1
• InChIKey: HMWQBUPTQYVTNM-IHZSNKTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-cyclopropyl-9-(2,3-dimethoxyphenyl)-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-cyclopropyl-9-(2,3-dimethoxyphenyl)-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: 164266356
• PubChem CID: 16403297

CALCULATED PROPERTIES

• Acid pKa: 14.901111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3136313
• LogD (pH = 7.4): 2.3136313
• Log P: 2.3136313
• Molar Refractivity: 123.4494 cm^3
• Polarizability: 48.795715 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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