N-(3-methoxypropyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase ID: 227868
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C25H26N4O3/c1-32-16-6-13-26-22(30)12-15-28-21-10-5-3-7-17(21)18-11-14-29-24(23(18)28)27-20-9-4-2-8-19(20)25(29)31/h2-5,7-10H,6,11-16H2,1H3,(H,26,30)
• InChIKey: MXPQPYPYDDWFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC Traditional name: N-(3-methoxypropyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

Database IDs

• PubChem SID: 164283778
• PubChem CID: 71754986

CALCULATED PROPERTIES

• Acid pKa: 15.3612795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2781568
• LogD (pH = 7.4): 2.27833
• Log P: 2.2783325
• Molar Refractivity: 125.5392 cm^3
• Polarizability: 47.507412 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds