16,17-dimethoxy-5-[(3-methylphenyl)methoxy]-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: 217539
• Molecular Formular: C28H22N2O4
• Molecular Mass: 450.48528
• Monoisotopic Mass: 450.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1cc(ccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1cccc(c1)C
• InChI: InChI=1S/C28H22N2O4/c1-16-5-4-6-17(13-16)15-34-18-7-9-22-21(14-18)19-11-12-29-25-20-8-10-23(32-2)27(33-3)24(20)28(31)30(22)26(19)25/h4-14H,15H2,1-3H3
• InChIKey: PZNDOUBDSNRWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5-[(3-methylphenyl)methoxy]-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-[(3-methylphenyl)methoxy]-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: 164273449
• PubChem CID: 16407544

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.868807
• LogD (pH = 7.4): 4.871868
• Log P: 4.871907
• Molar Refractivity: 129.0057 cm^3
• Polarizability: 53.25003 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