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

• ChemBase ID: 213879
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C25H32N2O4/c1-15-17(10-11-22(28)26-12-7-13-27(3)4)25(29)31-23-16(2)24-20(14-19(15)23)18-8-5-6-9-21(18)30-24/h14H,5-13H2,1-4H3,(H,26,28)
• InChIKey: XLXUOJXUPBADJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-dimethyl-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}-N-[3-(dimethylamino)propyl]propanamide
• IUPAC Traditional name: 3-{2,7-dimethyl-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}-N-[3-(dimethylamino)propyl]propanamide

Database IDs

• PubChem SID: 164269789
• PubChem CID: 4869064

CALCULATED PROPERTIES

• Acid pKa: 15.39537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10757739
• LogD (pH = 7.4): 1.5387771
• Log P: 3.4314306
• Molar Refractivity: 122.0545 cm^3
• Polarizability: 47.62784 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds