1-{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}hexan-1-one

• ChemBase ID: 194259
• Molecular Formular: C37H44N2O5
• Molecular Mass: 596.75566
• Monoisotopic Mass: 596.32502252
• SMILES: C12=C(CC(CC2=Nc2c(N(C1c1c(OC(CC)C)cccc1)C(=O)CCCCC)cccc2)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: CCCCCC(=O)N1c2ccccc2N=C2C(=C(O)CC(C2)c2ccc(c(c2)OC)OC)C1c1ccccc1OC(CC)C
• InChI: InChI=1S/C37H44N2O5/c1-6-8-9-18-35(41)39-30-16-12-11-15-28(30)38-29-21-26(25-19-20-33(42-4)34(23-25)43-5)22-31(40)36(29)37(39)27-14-10-13-17-32(27)44-24(3)7-2/h10-17,19-20,23-24,26,37,40H,6-9,18,21-22H2,1-5H3
• InChIKey: DHJWEZGWCLEEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{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}hexan-1-one
• IUPAC Traditional name: 1-[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]hexan-1-one

Database IDs

• PubChem SID: 164250169
• PubChem CID: 3796296

CALCULATED PROPERTIES

• Acid pKa: 8.328141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.617631
• LogD (pH = 7.4): 7.569926
• Log P: 7.6183515
• Molar Refractivity: 176.4193 cm^3
• Polarizability: 67.2818 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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