6-[(dimethylamino)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: 217350
• Molecular Formular: C21H17N3O2
• Molecular Mass: 343.37858
• Monoisotopic Mass: 343.1320768
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CN(C)C)O)ccn4)cccc3
• Canonical SMILES: CN(Cc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C21H17N3O2/c1-23(2)11-15-17(25)8-7-16-18(15)14-9-10-22-19-12-5-3-4-6-13(12)21(26)24(16)20(14)19/h3-10,25H,11H2,1-2H3
• InChIKey: HVJBBKOMQCZWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylamino)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-[(dimethylamino)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: 164273260
• PubChem CID: 8016721

CALCULATED PROPERTIES

• Acid pKa: 7.388799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2968147
• LogD (pH = 7.4): 1.1271182
• Log P: 1.394917
• Molar Refractivity: 100.4859 cm^3
• Polarizability: 42.041443 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds