N-[3-(morpholin-4-yl)propyl]-2-({19-oxo-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-5-yl}oxy)propanamide

• ChemBase ID: 217339
• Molecular Formular: C28H28N4O4
• Molecular Mass: 484.54632
• Monoisotopic Mass: 484.2110554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCN1CCOCC1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCCN1CCOCC1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H28N4O4/c1-18(27(33)30-10-4-12-31-13-15-35-16-14-31)36-19-7-8-24-23(17-19)21-9-11-29-25-20-5-2-3-6-22(20)28(34)32(24)26(21)25/h2-3,5-9,11,17-18H,4,10,12-16H2,1H3,(H,30,33)
• InChIKey: OFCSTMCCCZFMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-({19-oxo-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-5-yl}oxy)propanamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-({19-oxo-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-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164273249
• PubChem CID: 16407398

CALCULATED PROPERTIES

• Acid pKa: 15.094188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.75694263
• LogD (pH = 7.4): 2.1262429
• Log P: 2.2729402
• Molar Refractivity: 135.6819 cm^3
• Polarizability: 56.079014 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds