6-[(diethylamino)methyl]-5-hydroxy-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: 216949
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CN(CC)CC)O)ccn4)cccc3
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1)CC
• InChI: InChI=1S/C23H21N3O2/c1-3-25(4-2)13-17-19(27)10-9-18-20(17)16-11-12-24-21-14-7-5-6-8-15(14)23(28)26(18)22(16)21/h5-12,27H,3-4,13H2,1-2H3
• InChIKey: YVBNHHXYXPVJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-5-hydroxy-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-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: 164272859
• PubChem CID: 8016452

CALCULATED PROPERTIES

• Acid pKa: 7.389902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39191532
• LogD (pH = 7.4): 1.8033541
• Log P: 2.081838
• Molar Refractivity: 109.9831 cm^3
• Polarizability: 45.73541 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds