N-[3-(morpholin-4-yl)propyl]-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: 227968
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)NCCCN1CCOCC1
• InChI: InChI=1S/C28H31N5O3/c34-25(29-12-5-13-31-16-18-36-19-17-31)11-15-32-24-9-4-2-6-20(24)21-10-14-33-27(26(21)32)30-23-8-3-1-7-22(23)28(33)35/h1-4,6-9H,5,10-19H2,(H,29,34)
• InChIKey: RYSYTCZIRZWHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-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-(morpholin-4-yl)propyl]-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: 164283878
• PubChem CID: 71755088

CALCULATED PROPERTIES

• Acid pKa: 15.434729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6121127
• LogD (pH = 7.4): 1.9787881
• Log P: 2.125452
• Molar Refractivity: 141.5893 cm^3
• Polarizability: 53.831326 Å^3
• Polar Surface Area: 79.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds