16,17-dimethoxy-19-oxo-N-propyl-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: 217365
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCC)ccc(c3OC)OC
• Canonical SMILES: CCCNC(=O)c1nc2c3ccc(c(c3c(=O)n3c2c(c1)c1ccccc31)OC)OC
• InChI: InChI=1S/C24H21N3O4/c1-4-11-25-23(28)16-12-15-13-7-5-6-8-17(13)27-21(15)20(26-16)14-9-10-18(30-2)22(31-3)19(14)24(27)29/h5-10,12H,4,11H2,1-3H3,(H,25,28)
• InChIKey: SGXFAZTYOXRMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-propyl-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: 16,17-dimethoxy-19-oxo-N-propyl-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: 164273275
• PubChem CID: 8016727

CALCULATED PROPERTIES

• Acid pKa: 15.083143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.131181
• LogD (pH = 7.4): 3.1311812
• Log P: 3.1311812
• Molar Refractivity: 115.7644 cm^3
• Polarizability: 47.68727 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds