N-cyclopropyl-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: 217100
• Molecular Formular: C24H19N3O3
• Molecular Mass: 397.42596
• Monoisotopic Mass: 397.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NC1CC1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NC1CC1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C24H19N3O3/c1-13(23(28)26-14-6-7-14)30-15-8-9-20-19(12-15)17-10-11-25-21-16-4-2-3-5-18(16)24(29)27(20)22(17)21/h2-5,8-14H,6-7H2,1H3,(H,26,28)
• InChIKey: GBRXUKRUAQKTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-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-cyclopropyl-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: 164273010
• PubChem CID: 16407227

CALCULATED PROPERTIES

• Acid pKa: 14.870541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8755667
• LogD (pH = 7.4): 2.878365
• Log P: 2.878401
• Molar Refractivity: 110.9341 cm^3
• Polarizability: 46.51622 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds