2-methyl-7-{[2-(pyrrolidin-1-yl)ethyl]amino}-13,14-dihydro-8H-5-oxa-14-azapentaphene-8,13-dione

• ChemBase ID: 193169
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: c12c(c(=O)c3c(c2=O)cccc3)c(cc2c1[nH]c1c(o2)ccc(c1)C)NCCN1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c1c(o2)cc(c2c1c(=O)c1c(c2=O)cccc1)NCCN1CCCC1
• InChI: InChI=1S/C27H25N3O3/c1-16-8-9-21-19(14-16)29-25-22(33-21)15-20(28-10-13-30-11-4-5-12-30)23-24(25)27(32)18-7-3-2-6-17(18)26(23)31/h2-3,6-9,14-15,28-29H,4-5,10-13H2,1H3
• InChIKey: NNPXLZIPVKJQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-{[2-(pyrrolidin-1-yl)ethyl]amino}-13,14-dihydro-8H-5-oxa-14-azapentaphene-8,13-dione
• IUPAC Traditional name: 2-methyl-7-{[2-(pyrrolidin-1-yl)ethyl]amino}-14H-5-oxa-14-azapentaphene-8,13-dione

Database IDs

• PubChem SID: 164249079
• PubChem CID: 3815924

CALCULATED PROPERTIES

• Acid pKa: 16.044836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4461813
• LogD (pH = 7.4): 5.991669
• Log P: 6.2463145
• Molar Refractivity: 130.6151 cm^3
• Polarizability: 48.793034 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds