N-[2-(4-methoxyphenyl)ethyl]-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: 227544
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C30H28N4O3/c1-37-21-12-10-20(11-13-21)14-17-31-27(35)16-19-33-26-9-5-3-6-22(26)23-15-18-34-29(28(23)33)32-25-8-4-2-7-24(25)30(34)36/h2-13H,14-19H2,1H3,(H,31,35)
• InChIKey: VJFYZRAYNKMYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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: 164283454
• PubChem CID: 71754674

CALCULATED PROPERTIES

• Acid pKa: 15.322035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1206355
• LogD (pH = 7.4): 4.120809
• Log P: 4.1208115
• Molar Refractivity: 145.4611 cm^3
• Polarizability: 55.253098 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