9-[4-(dimethylamino)phenyl]-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: 217423
• Molecular Formular: C28H23N3O3
• Molecular Mass: 449.50052
• Monoisotopic Mass: 449.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(N(C)C)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2ncc(c3c2c1cccc2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H23N3O3/c1-30(2)17-11-9-16(10-12-17)20-15-29-25-19-13-14-22(33-3)27(34-4)24(19)28(32)31-21-8-6-5-7-18(21)23(20)26(25)31/h5-15H,1-4H3
• InChIKey: SILQNDZUTOYTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(dimethylamino)phenyl]-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: 9-[4-(dimethylamino)phenyl]-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: 164273333
• PubChem CID: 16407460

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5017586
• LogD (pH = 7.4): 4.546355
• Log P: 4.546953
• Molar Refractivity: 132.4535 cm^3
• Polarizability: 55.250034 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds