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)-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase ID: 217234
• Molecular Formular: C27H27N3O4
• Molecular Mass: 457.52098
• Monoisotopic Mass: 457.20015636
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCOC(C)C)C)ccn4)cccc3
• Canonical SMILES: CC(OCCCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C)C
• InChI: InChI=1S/C27H27N3O4/c1-16(2)33-14-6-12-29-26(31)17(3)34-18-9-10-23-22(15-18)20-11-13-28-24-19-7-4-5-8-21(19)27(32)30(23)25(20)24/h4-5,7-11,13,15-17H,6,12,14H2,1-3H3,(H,29,31)
• InChIKey: SHPVBBZRZIRMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-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: 164273144
• PubChem CID: 16407329

CALCULATED PROPERTIES

• Acid pKa: 15.120922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1963694
• LogD (pH = 7.4): 3.1991677
• Log P: 3.1992037
• Molar Refractivity: 128.7992 cm^3
• Polarizability: 53.449787 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds