16,17-dimethoxy-5-[(2-methylprop-2-en-1-yl)oxy]-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: 217421
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=C)C
• InChI: InChI=1S/C24H20N2O4/c1-13(2)12-30-14-5-7-18-17(11-14)15-9-10-25-21-16-6-8-19(28-3)23(29-4)20(16)24(27)26(18)22(15)21/h5-11H,1,12H2,2-4H3
• InChIKey: KMOKYKXGVWHIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5-[(2-methylprop-2-en-1-yl)oxy]-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: 16,17-dimethoxy-5-[(2-methylprop-2-en-1-yl)oxy]-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: 164273331
• PubChem CID: 8016748

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6055202
• LogD (pH = 7.4): 3.6085846
• Log P: 3.608624
• Molar Refractivity: 112.7966 cm^3
• Polarizability: 47.158485 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