N-(3-methoxypropyl)-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: 216800
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCOC)C)ccn4)cccc3
• Canonical SMILES: COCCCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C25H23N3O4/c1-15(24(29)27-11-5-13-31-2)32-16-8-9-21-20(14-16)18-10-12-26-22-17-6-3-4-7-19(17)25(30)28(21)23(18)22/h3-4,6-10,12,14-15H,5,11,13H2,1-2H3,(H,27,29)
• InChIKey: FJXGRLJGYJIRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-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-methoxypropyl)-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: 164272710
• PubChem CID: 16406999

CALCULATED PROPERTIES

• Acid pKa: 15.03595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4229863
• LogD (pH = 7.4): 2.4257848
• Log P: 2.4258206
• Molar Refractivity: 119.6318 cm^3
• Polarizability: 49.757607 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds