3-[3-oxo-3-(piperidin-1-yl)propyl]-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-14-one

• ChemBase ID: 228009
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C26H26N4O2/c31-23(28-14-6-1-7-15-28)13-17-29-22-11-5-3-8-18(22)19-12-16-30-25(24(19)29)27-21-10-4-2-9-20(21)26(30)32/h2-5,8-11H,1,6-7,12-17H2
• InChIKey: DCJMQYLGSRZXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-oxo-3-(piperidin-1-yl)propyl]-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-14-one
• IUPAC Traditional name: 3-[3-oxo-3-(piperidin-1-yl)propyl]-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-14-one

Database IDs

• PubChem SID: 164283919
• PubChem CID: 71755128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3392148
• LogD (pH = 7.4): 3.3393881
• Log P: 3.3393903
• Molar Refractivity: 126.669 cm^3
• Polarizability: 47.9352 Å^3
• Polar Surface Area: 57.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds