methyl 2-[7-hydroxy-4-methyl-2-oxo-8-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-2H-chromen-3-yl]acetate hydrochloride

• ChemBase ID: 217731
• Molecular Formular: C21H27ClN2O6
• Molecular Mass: 438.90188
• Monoisotopic Mass: 438.15576427
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCCCN1C(=O)CCC1)O)C)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CNCCCN1CCCC1=O)O.Cl
• InChI: InChI=1S/C21H26N2O6.ClH/c1-13-14-6-7-17(24)16(12-22-8-4-10-23-9-3-5-18(23)25)20(14)29-21(27)15(13)11-19(26)28-2;/h6-7,22,24H,3-5,8-12H2,1-2H3;1H
• InChIKey: YCDHAVXHWPCANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[7-hydroxy-4-methyl-2-oxo-8-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-2H-chromen-3-yl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[7-hydroxy-4-methyl-2-oxo-8-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)chromen-3-yl]acetate hydrochloride

Database IDs

• PubChem SID: 164273641
• PubChem CID: 44668188

CALCULATED PROPERTIES

• Acid pKa: 6.3991976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5075037
• LogD (pH = 7.4): -0.6234123
• Log P: -0.595002
• Molar Refractivity: 106.5031 cm^3
• Polarizability: 41.2189 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds