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

• ChemBase ID: 209658
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C27H31N3O3/c1-4-5-10-15-29-17-23(31)30-16-20(18-11-7-9-14-22(18)33-3)24-19-12-6-8-13-21(19)28-25(24)27(30,2)26(29)32/h6-9,11-14,20,28H,4-5,10,15-17H2,1-3H3/t20?,27-/m0/s1
• InChIKey: JRAKCTSMGHBYEI-OHMHCFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-methoxyphenyl)-2-methyl-4-pentyl-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)-9-(2-methoxyphenyl)-2-methyl-4-pentyl-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: 164265568
• PubChem CID: 16402886

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7742057
• LogD (pH = 7.4): 3.7742057
• Log P: 3.7742057
• Molar Refractivity: 128.2496 cm^3
• Polarizability: 50.700134 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds