16-[(3-methoxypropyl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 188843
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12c3c(c(=O)c4c2cccc4)cccc3[nH]c(=O)c1NCCCOC
• Canonical SMILES: COCCCNc1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C20H18N2O3/c1-25-11-5-10-21-18-17-12-6-2-3-7-13(12)19(23)14-8-4-9-15(16(14)17)22-20(18)24/h2-4,6-9,21H,5,10-11H2,1H3,(H,22,24)
• InChIKey: SGAPBLVHCYMHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(3-methoxypropyl)amino]-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-[(3-methoxypropyl)amino]-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164244753
• PubChem CID: 1789058

CALCULATED PROPERTIES

• Acid pKa: 12.498012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.077962
• LogD (pH = 7.4): 2.0780036
• Log P: 2.0780075
• Molar Refractivity: 107.6578 cm^3
• Polarizability: 36.25088 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds