6-[(diethylamino)methyl]-5-hydroxy-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: 217343
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CN(CC)CC)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)CC
• InChI: InChI=1S/C25H25N3O4/c1-5-27(6-2)13-16-18(29)9-8-17-20(16)15-11-12-26-22-14-7-10-19(31-3)24(32-4)21(14)25(30)28(17)23(15)22/h7-12,29H,5-6,13H2,1-4H3
• InChIKey: RFCSBBBTTUECSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-5-hydroxy-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: 6-[(diethylamino)methyl]-5-hydroxy-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: 164273253
• PubChem CID: 16407402

CALCULATED PROPERTIES

• Acid pKa: 7.3898997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.076357484
• LogD (pH = 7.4): 1.4880118
• Log P: 1.7664958
• Molar Refractivity: 122.9095 cm^3
• Polarizability: 50.68026 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds