4,16,17-trimethoxy-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: 216869
• Molecular Formular: C21H16N2O4
• Molecular Mass: 360.36274
• Monoisotopic Mass: 360.111007
• SMILES: n12c(=O)c3c(c4c1c(c1c2cc(cc1)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1)n1c(=O)c3c(OC)c(OC)ccc3c3c1c2ccn3
• InChI: InChI=1S/C21H16N2O4/c1-25-11-4-5-12-13-8-9-22-18-14-6-7-16(26-2)20(27-3)17(14)21(24)23(19(13)18)15(12)10-11/h4-10H,1-3H3
• InChIKey: UMQYGIDDFZZEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,16,17-trimethoxy-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: 4,16,17-trimethoxy-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: 164272779
• PubChem CID: 8016394

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.631828
• LogD (pH = 7.4): 2.6339853
• Log P: 2.634013
• Molar Refractivity: 99.3519 cm^3
• Polarizability: 41.852726 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds