2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 217283
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCO)ccn4)ccc(c3OC)OC
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H23N3O6/c1-32-19-7-5-16-21(24(19)33-2)25(31)28-18-6-4-14(34-13-20(30)26-9-3-11-29)12-17(18)15-8-10-27-22(16)23(15)28/h4-8,10,12,29H,3,9,11,13H2,1-2H3,(H,26,30)
• InChIKey: BMKXSLMWVVUAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164273193
• PubChem CID: 16407367

CALCULATED PROPERTIES

• Acid pKa: 14.910335
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.895524
• LogD (pH = 7.4): 0.89854866
• Log P: 0.89858735
• Molar Refractivity: 123.3131 cm^3
• Polarizability: 50.996826 Å^3
• Polar Surface Area: 111.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds