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}-N-(propan-2-yl)propanamide

• ChemBase ID: 227467
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)C
• InChI: InChI=1S/C24H24N4O2/c1-15(2)25-21(29)12-14-27-20-10-6-4-7-16(20)17-11-13-28-23(22(17)27)26-19-9-5-3-8-18(19)24(28)30/h3-10,15H,11-14H2,1-2H3,(H,25,29)
• InChIKey: CZKGKXRHBWYIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-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: 164283377
• PubChem CID: 71754598

CALCULATED PROPERTIES

• Acid pKa: 15.287232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0385556
• LogD (pH = 7.4): 3.038729
• Log P: 3.038731
• Molar Refractivity: 118.7977 cm^3
• Polarizability: 44.98017 Å^3
• Polar Surface Area: 66.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds