N-[3-(dimethylamino)propyl]-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase ID: 216900
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C23H28N2O4/c1-14-16-11-18-15-7-4-5-8-19(15)28-21(18)13-20(16)29-23(27)17(14)12-22(26)24-9-6-10-25(2)3/h11,13H,4-10,12H2,1-3H3,(H,24,26)
• InChIKey: ZGMZJGOXUSPAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

Database IDs

• PubChem SID: 164272810
• PubChem CID: 4967765

CALCULATED PROPERTIES

• Acid pKa: 14.734197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8504118
• LogD (pH = 7.4): 0.5807871
• Log P: 2.4734406
• Molar Refractivity: 112.4123 cm^3
• Polarizability: 44.019104 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds