3-[3-(morpholin-4-yl)-3-oxopropyl]-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: 227638
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C25H24N4O3/c30-22(27-13-15-32-16-14-27)10-12-28-21-8-4-2-5-17(21)18-9-11-29-24(23(18)28)26-20-7-3-1-6-19(20)25(29)31/h1-8H,9-16H2
• InChIKey: YGCINMKPIJBDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(morpholin-4-yl)-3-oxopropyl]-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-(morpholin-4-yl)-3-oxopropyl]-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: 164283548
• PubChem CID: 71754762

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2703483
• LogD (pH = 7.4): 2.2705216
• Log P: 2.2705238
• Molar Refractivity: 123.6015 cm^3
• Polarizability: 46.778008 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds