(2S)-4-[3-(diethylamino)propyl]-9-(3-methoxy-4-propoxyphenyl)-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: 208534
• Molecular Formular: C32H42N4O4
• Molecular Mass: 546.70028
• Monoisotopic Mass: 546.32060584
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN(CC)CC)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN(CC)CC
• InChI: InChI=1S/C32H42N4O4/c1-6-18-40-26-15-14-22(19-27(26)39-5)24-20-36-28(37)21-35(17-11-16-34(7-2)8-3)31(38)32(36,4)30-29(24)23-12-9-10-13-25(23)33-30/h9-10,12-15,19,24,33H,6-8,11,16-18,20-21H2,1-5H3/t24?,32-/m0/s1
• InChIKey: PKQOAXLKFOJMFA-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[3-(diethylamino)propyl]-9-(3-methoxy-4-propoxyphenyl)-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-(3-methoxy-4-propoxyphenyl)-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: 164264444
• PubChem CID: 16402305

CALCULATED PROPERTIES

• Acid pKa: 14.902268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.077251524
• LogD (pH = 7.4): 1.1159251
• Log P: 3.5196173
• Molar Refractivity: 157.8925 cm^3
• Polarizability: 62.108547 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds