N-[3-(1H-imidazol-1-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: 217491
• Molecular Formular: C27H23N5O3
• Molecular Mass: 465.50322
• Monoisotopic Mass: 465.18008962
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCn1cncc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCCCn1ccnc1)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H23N5O3/c1-17(26(33)30-10-4-13-31-14-12-28-16-31)35-18-7-8-23-22(15-18)20-9-11-29-24-19-5-2-3-6-21(19)27(34)32(23)25(20)24/h2-3,5-9,11-12,14-17H,4,10,13H2,1H3,(H,30,33)
• InChIKey: QGJUMQHGJBZMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-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-(imidazol-1-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: 164273401
• PubChem CID: 16407510

CALCULATED PROPERTIES

• Acid pKa: 14.935756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8440527
• LogD (pH = 7.4): 2.3110218
• Log P: 2.379723
• Molar Refractivity: 130.5288 cm^3
• Polarizability: 53.633835 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds