16,17-dimethoxy-9-(thiophen-2-yl)-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: 217009
• Molecular Formular: C24H16N2O3S
• Molecular Mass: 412.46044
• Monoisotopic Mass: 412.08816338
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1sccc1)cn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2ncc(c3c2c1cccc2)c1cccs1
• InChI: InChI=1S/C24H16N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-16-7-4-3-6-13(16)19-15(18-8-5-11-30-18)12-25-21(14)22(19)26/h3-12H,1-2H3
• InChIKey: DYRKNPNNSJPCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-9-(thiophen-2-yl)-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-9-(thiophen-2-yl)-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: 164272919
• PubChem CID: 8016482

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2157164
• LogD (pH = 7.4): 4.2160535
• Log P: 4.216058
• Molar Refractivity: 114.9148 cm^3
• Polarizability: 49.01699 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds