4-{10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-12-hydroxy-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1,3,5,7,11-pentaen-9-yl}-4-oxobutanoic acid

• ChemBase ID: 194387
• Molecular Formular: C35H38N2O7
• Molecular Mass: 598.68542
• Monoisotopic Mass: 598.26790157
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1c(OC(CC)C)cccc1)C(=O)CCC(=O)O)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCC(Oc1ccccc1C1C2=C(O)CC(CC2=Nc2c(N1C(=O)CCC(=O)O)cccc2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C35H38N2O7/c1-5-21(2)44-29-13-9-6-10-24(29)35-34-26(18-23(19-28(34)38)22-14-15-30(42-3)31(20-22)43-4)36-25-11-7-8-12-27(25)37(35)32(39)16-17-33(40)41/h6-15,20-21,23,35,38H,5,16-19H2,1-4H3,(H,40,41)
• InChIKey: MSAZXDIFZLFFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{10-[2-(butan-2-yloxy)phenyl]-14-(3,4-dimethoxyphenyl)-12-hydroxy-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl}-4-oxobutanoic acid
• IUPAC Traditional name: 4-[14-(3,4-dimethoxyphenyl)-12-hydroxy-10-[2-(sec-butoxy)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,11-pentaen-9-yl]-4-oxobutanoic acid

Database IDs

• PubChem SID: 164250297
• PubChem CID: 4256217

CALCULATED PROPERTIES

• Acid pKa: 3.8349478
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.7361412
• LogD (pH = 7.4): 2.104691
• Log P: 5.4089723
• Molar Refractivity: 168.8827 cm^3
• Polarizability: 64.11418 Å^3
• Polar Surface Area: 117.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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