6,7-dimethoxy-12-(4-methoxyphenyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 211193
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2ccc(cc2)OC)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)ccc(c3OC)OC
• InChI: InChI=1S/C27H24N2O4/c1-31-16-10-8-15(9-11-16)19-14-29-25(24-22(19)17-6-4-5-7-20(17)28-24)18-12-13-21(32-2)26(33-3)23(18)27(29)30/h4-13,19,25,28H,14H2,1-3H3
• InChIKey: WSSOCNIZDFFRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-12-(4-methoxyphenyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 6,7-dimethoxy-12-(4-methoxyphenyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164267103
• PubChem CID: 4837771

CALCULATED PROPERTIES

• Molar Refractivity: 125.997 cm^3
• Polarizability: 49.16439 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.026128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8911202
• LogD (pH = 7.4): 3.8911202
• Log P: 3.8911204

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds