ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,5,8,10,14,16,18-heptaene-5-carboxylate

• ChemBase ID: 128838
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: O=C(OCC)c1c2c([nH]c1C)ccc1OC3c4ccc(OC)cc4CCN3Cc21
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c2c1c1CN3CCc4c(C3Oc1cc2)ccc(c4)OC
• InChI: InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3
• InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3,5,8,10,14,16,18-heptaene-5-carboxylate
• IUPAC Traditional name: ethyl 17-methoxy-6-methyl-12-oxa-1,7-diazapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-3,5,8,10,14,16,18-heptaene-5-carboxylate
• Synonyms: PD-102,807

Database IDs

• CAS Number: 23062-91-1
• PubChem SID: 162223142
• PubChem CID: 4995951
• CHEMBL: 59898
• Chemspider ID: 4175916
• Wikipedia Title: PD-102,807

CALCULATED PROPERTIES

• Acid pKa: 12.60452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1722274
• LogD (pH = 7.4): 4.176565
• Log P: 4.176623
• Molar Refractivity: 111.228 cm^3
• Polarizability: 43.69795 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true