5-[(4-ethenylphenyl)methoxy]-16,17-dimethoxy-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: 216881
• Molecular Formular: C29H22N2O4
• Molecular Mass: 462.49598
• Monoisotopic Mass: 462.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc(C=C)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C29H22N2O4/c1-4-17-5-7-18(8-6-17)16-35-19-9-11-23-22(15-19)20-13-14-30-26-21-10-12-24(33-2)28(34-3)25(21)29(32)31(23)27(20)26/h4-15H,1,16H2,2-3H3
• InChIKey: JLVHBBNTVSJTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethenylphenyl)methoxy]-16,17-dimethoxy-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-[(4-ethenylphenyl)methoxy]-16,17-dimethoxy-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: 164272791
• PubChem CID: 16407055

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0920873
• LogD (pH = 7.4): 5.095149
• Log P: 5.095188
• Molar Refractivity: 133.6508 cm^3
• Polarizability: 55.020412 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds