(2S)-4-(3-hydroxypropyl)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 209920
• Molecular Formular: C28H33N3O5
• Molecular Mass: 491.57872
• Monoisotopic Mass: 491.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OC)OC(C)C)cccc3
• InChI: InChI=1S/C28H33N3O5/c1-17(2)36-22-11-10-18(14-23(22)35-4)20-15-31-24(33)16-30(12-7-13-32)27(34)28(31,3)26-25(20)19-8-5-6-9-21(19)29-26/h5-6,8-11,14,17,20,29,32H,7,12-13,15-16H2,1-4H3/t20?,28-/m0/s1
• InChIKey: WZNKHIBOTIKUOW-GPIXMLASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(3-hydroxypropyl)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-hydroxypropyl)-9-(4-isopropoxy-3-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: 164265830
• PubChem CID: 16403029

CALCULATED PROPERTIES

• Acid pKa: 14.863535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9913075
• LogD (pH = 7.4): 1.9913075
• Log P: 1.9913075
• Molar Refractivity: 136.5633 cm^3
• Polarizability: 53.82737 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds