2-methoxyethyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase ID: 125276
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: COCCOC(=O)C12CC3CC(C1N(C3)CCc1c2[nH]c2ccccc12)CCOC
• Canonical SMILES: COCCOC(=O)C12CC3CC(C1N(C3)CCc1c2[nH]c2c1cccc2)CCOC
• InChI: InChI=1S/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7-15H2,1-2H3
• InChIKey: OLFXZBDPKBSIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• Synonyms: 2-Methoxyethyl-18-methoxycoronaridinate

Database IDs

• PubChem SID: 162219626
• PubChem CID: 10070278; 56666259
• Chemspider ID: 9212214
• Wikipedia Title: 2-Methoxyethyl-18-methoxycoronaridinate

CALCULATED PROPERTIES

• Acid pKa: 16.378595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07395991
• LogD (pH = 7.4): 1.6952199
• Log P: 2.6783412
• Molar Refractivity: 115.6619 cm^3
• Polarizability: 46.402065 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true