N-[3-(dimethylamino)propyl]-3-{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}propanamide

• ChemBase ID: 214158
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C24H30N2O4/c1-15-16(9-10-23(27)25-11-6-12-26(2)3)24(28)30-21-14-22-19(13-18(15)21)17-7-4-5-8-20(17)29-22/h13-14H,4-12H2,1-3H3,(H,25,27)
• InChIKey: PKXIPLQCWKCRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270068
• PubChem CID: 4869557

CALCULATED PROPERTIES

• Acid pKa: 15.31422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.405844
• LogD (pH = 7.4): 1.0253557
• Log P: 2.9180093
• Molar Refractivity: 117.0133 cm^3
• Polarizability: 45.861465 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