4-methyl-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one

• ChemBase ID: 112133
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: Cc1ccc2N3C4C5C(CC3=O)OCC=C3CN6CCC4(C6CC53)c2c1
• Canonical SMILES: Cc1ccc2c(c1)C13CCN4C1CC1C5C3N2C(=O)CC5OCC=C1C4
• InChI: InChI=1S/C22H24N2O2/c1-12-2-3-16-15(8-12)22-5-6-23-11-13-4-7-26-17-10-19(25)24(16)21(22)20(17)14(13)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3
• InChIKey: QVTPVQNDOIPWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one
• IUPAC Traditional name: 4-methyl-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one
• Synonyms: METHYL STRYCHNINE

Database IDs

• PubChem SID: 162106615
• PubChem CID: 44135639

CALCULATED PROPERTIES

• Acid pKa: 17.242046
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8675306
• LogD (pH = 7.4): -0.40731505
• Log P: 1.4399427
• Molar Refractivity: 99.5489 cm^3
• Polarizability: 38.512035 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222689

MP Biomedicals Rare Chemical collection