5,16,17-trimethoxy-6-(2-methylprop-2-en-1-yl)-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-19-one

• ChemBase ID: 217626
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H22N2O4/c1-13(2)12-16-18(29-3)9-7-17-20(16)15-10-11-26-22-14-6-8-19(30-4)24(31-5)21(14)25(28)27(17)23(15)22/h6-11H,1,12H2,2-5H3
• InChIKey: SBEVHADIDOYWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,16,17-trimethoxy-6-(2-methylprop-2-en-1-yl)-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-19-one
• IUPAC Traditional name: 5,16,17-trimethoxy-6-(2-methylprop-2-en-1-yl)-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-19-one

Database IDs

• PubChem SID: 164273536
• PubChem CID: 16407624

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.972764
• LogD (pH = 7.4): 3.9759047
• Log P: 3.975945
• Molar Refractivity: 117.9212 cm^3
• Polarizability: 49.003147 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds