(2S)-4-[3-(diethylamino)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: 208689
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN(CC)CC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3)CC
• InChI: InChI=1S/C29H36N4O3/c1-5-31(6-2)16-11-17-32-19-25(34)33-18-22(20-12-8-10-15-24(20)36-4)26-21-13-7-9-14-23(21)30-27(26)29(33,3)28(32)35/h7-10,12-15,22,30H,5-6,11,16-19H2,1-4H3/t22?,29-/m0/s1
• InChIKey: XNJQFUPTTZKNPO-JKDDQTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(diethylamino)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-(diethylamino)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: 164264599
• PubChem CID: 16402375

CALCULATED PROPERTIES

• Acid pKa: 14.901138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6444076
• LogD (pH = 7.4): 0.39426592
• Log P: 2.7979584
• Molar Refractivity: 142.1567 cm^3
• Polarizability: 55.913292 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds