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

• ChemBase ID: 193056
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: c12c(c(=O)c3c(c2=O)cccc3)c(cc2c1[nH]c1c(o2)cccc1C)NCCN1CCCC1
• Canonical SMILES: O=c1c2ccccc2c(=O)c2c1c1[nH]c3c(C)cccc3oc1cc2NCCN1CCCC1
• InChI: InChI=1S/C27H25N3O3/c1-16-7-6-10-20-24(16)29-25-21(33-20)15-19(28-11-14-30-12-4-5-13-30)22-23(25)27(32)18-9-3-2-8-17(18)26(22)31/h2-3,6-10,15,28-29H,4-5,11-14H2,1H3
• InChIKey: DRZXNZDHFHYGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248966
• PubChem CID: 4419242

CALCULATED PROPERTIES

• Acid pKa: 16.262583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4463506
• LogD (pH = 7.4): 5.991747
• Log P: 6.2463145
• Molar Refractivity: 130.6151 cm^3
• Polarizability: 48.79377 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