ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate hydrochloride

• ChemBase ID: 186057
• Molecular Formular: C22H28ClNO4
• Molecular Mass: 405.91502
• Monoisotopic Mass: 405.17068606
• SMILES: c1(c(=O)oc2c3c4c(cc2c1)C(CCN4CCC3(C)C)(C)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cc2cc3c4c(c2oc1=O)C(C)(C)CCN4CCC3(C)C.Cl
• InChI: InChI=1S/C22H27NO4.ClH/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3;/h11-12H,6-10H2,1-5H3;1H
• InChIKey: JVMCWAKJESOKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate hydrochloride

Database IDs

• PubChem SID: 164241967
• PubChem CID: 52993448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.355051
• LogD (pH = 7.4): 4.357695
• Log P: 4.3577285
• Molar Refractivity: 105.4378 cm^3
• Polarizability: 39.92868 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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