6,7-dimethoxy-12-(thiophen-2-yl)-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: 213209
• Molecular Formular: C24H20N2O3S
• Molecular Mass: 416.4922
• Monoisotopic Mass: 416.11946351
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2sccc2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1cccs1)cccc3
• InChI: InChI=1S/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3
• InChIKey: MBTYOUHHAPXLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-12-(thiophen-2-yl)-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-(thiophen-2-yl)-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: 164269119
• PubChem CID: 4966815

CALCULATED PROPERTIES

• Acid pKa: 14.016735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.961673
• LogD (pH = 7.4): 3.9616728
• Log P: 3.961673
• Molar Refractivity: 116.4789 cm^3
• Polarizability: 45.29032 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds