N-[2-(dimethylamino)ethyl]-2-[4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazin-1-yl]acetamide

• ChemBase ID: 218825
• Molecular Formular: C27H38N4O5
• Molecular Mass: 498.61442
• Monoisotopic Mass: 498.28422034
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N1CCN(CC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)C
• InChI: InChI=1S/C27H38N4O5/c1-18-20-14-19-6-7-27(2,3)36-22(19)16-23(20)35-26(34)21(18)15-25(33)31-12-10-30(11-13-31)17-24(32)28-8-9-29(4)5/h14,16H,6-13,15,17H2,1-5H3,(H,28,32)
• InChIKey: CVDNDFJEFXPHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-[4-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-[4-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetyl)piperazin-1-yl]acetamide

Database IDs

• PubChem SID: 164274735
• PubChem CID: 16408772

CALCULATED PROPERTIES

• Acid pKa: 14.674202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2028513
• LogD (pH = 7.4): -0.118672766
• Log P: 1.0274596
• Molar Refractivity: 138.3732 cm^3
• Polarizability: 53.47301 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds