19-oxo-N-pentyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase ID: 217251
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCCC)cccc3
• Canonical SMILES: CCCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C24H21N3O2/c1-2-3-8-13-25-23(28)19-14-18-15-9-6-7-12-20(15)27-22(18)21(26-19)16-10-4-5-11-17(16)24(27)29/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,28)
• InChIKey: BMRPRJAQOZZGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-oxo-N-pentyl-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-nonaene-10-carboxamide
• IUPAC Traditional name: 19-oxo-N-pentyl-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273161
• PubChem CID: 8016644

CALCULATED PROPERTIES

• Acid pKa: 15.082487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.335661
• LogD (pH = 7.4): 4.335661
• Log P: 4.335661
• Molar Refractivity: 112.04 cm^3
• Polarizability: 46.41839 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds