N-(3-hydroxypropyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

• ChemBase ID: 217394
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCO)C)ccn4)cccc3
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C24H21N3O4/c1-14(23(29)26-10-4-12-28)31-15-7-8-20-19(13-15)17-9-11-25-21-16-5-2-3-6-18(16)24(30)27(20)22(17)21/h2-3,5-9,11,13-14,28H,4,10,12H2,1H3,(H,26,29)
• InChIKey: SJSQNRRZYCKUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164273304
• PubChem CID: 16407438

CALCULATED PROPERTIES

• Acid pKa: 14.941885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7798599
• LogD (pH = 7.4): 1.7826583
• Log P: 1.7826941
• Molar Refractivity: 114.8806 cm^3
• Polarizability: 47.83664 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds