5-hydroxy-16,17-dimethoxy-6-(morpholin-4-ylmethyl)-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: 217280
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CN1CCOCC1)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CN1CCOCC1)O
• InChI: InChI=1S/C25H23N3O5/c1-31-19-6-3-14-21(24(19)32-2)25(30)28-17-4-5-18(29)16(13-27-9-11-33-12-10-27)20(17)15-7-8-26-22(14)23(15)28/h3-8,29H,9-13H2,1-2H3
• InChIKey: NBZXFUGJUCAQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-16,17-dimethoxy-6-(morpholin-4-ylmethyl)-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: 5-hydroxy-16,17-dimethoxy-6-(morpholin-4-ylmethyl)-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: 164273190
• PubChem CID: 16407364

CALCULATED PROPERTIES

• Acid pKa: 7.510805
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.15034421
• LogD (pH = 7.4): 1.4619491
• Log P: 1.6288313
• Molar Refractivity: 122.4868 cm^3
• Polarizability: 50.60469 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds