10-[(3-methoxypropyl)amino]-14-methyl-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: 192075
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c12c3c(c(=O)c4c2cccc4)c(ccc3n(c(=O)c1)C)NCCCOC
• Canonical SMILES: COCCCNc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C
• InChI: InChI=1S/C21H20N2O3/c1-23-17-9-8-16(22-10-5-11-26-2)20-19(17)15(12-18(23)24)13-6-3-4-7-14(13)21(20)25/h3-4,6-9,12,22H,5,10-11H2,1-2H3
• InChIKey: WCDMXSHZYNAFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(3-methoxypropyl)amino]-14-methyl-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: 10-[(3-methoxypropyl)amino]-14-methyl-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: 164247985
• PubChem CID: 1770036

CALCULATED PROPERTIES

• Acid pKa: 19.130037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5152059
• LogD (pH = 7.4): 2.516263
• Log P: 2.5162766
• Molar Refractivity: 112.568 cm^3
• Polarizability: 38.098244 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds