N-(3-methoxypropyl)-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-nonaene-10-carboxamide

• ChemBase ID: 217322
• Molecular Formular: C23H19N3O3
• Molecular Mass: 385.41526
• Monoisotopic Mass: 385.14264148
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCOC)cccc3
• Canonical SMILES: COCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C23H19N3O3/c1-29-12-6-11-24-22(27)18-13-17-14-7-4-5-10-19(14)26-21(17)20(25-18)15-8-2-3-9-16(15)23(26)28/h2-5,7-10,13H,6,11-12H2,1H3,(H,24,27)
• InChIKey: VOIKANVNIXYLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-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-nonaene-10-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164273232
• PubChem CID: 8016700

CALCULATED PROPERTIES

• Acid pKa: 15.081317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5801775
• LogD (pH = 7.4): 2.5801775
• Log P: 2.5801775
• Molar Refractivity: 109.4743 cm^3
• Polarizability: 45.214455 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds