N-cyclopentyl-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)acetamide

• ChemBase ID: 217252
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CCCC1)ccn4)cccc3
• Canonical SMILES: O=C(NC1CCCC1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H21N3O3/c29-22(27-15-5-1-2-6-15)14-31-16-9-10-21-20(13-16)18-11-12-26-23-17-7-3-4-8-19(17)25(30)28(21)24(18)23/h3-4,7-13,15H,1-2,5-6,14H2,(H,27,29)
• InChIKey: KBVOZAOJRPUHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-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)acetamide
• IUPAC Traditional name: N-cyclopentyl-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)acetamide

Database IDs

• PubChem SID: 164273162
• PubChem CID: 8016645

CALCULATED PROPERTIES

• Acid pKa: 14.96624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1959186
• LogD (pH = 7.4): 3.1987379
• Log P: 3.198774
• Molar Refractivity: 115.6422 cm^3
• Polarizability: 48.362926 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