(2S,7R)-3-ethyl-17-methyl-6-(propan-2-yl)-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraene

• ChemBase ID: 125974
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: n12c3ccccc3c(c1[C@H]1N(CCN([C@@H]1CC2)C(C)C)CC)C
• Canonical SMILES: CCN1CCN([C@H]2[C@H]1c1c(C)c3c(n1CC2)cccc3)C(C)C
• InChI: InChI=1S/C20H29N3/c1-5-21-12-13-22(14(2)3)18-10-11-23-17-9-7-6-8-16(17)15(4)19(23)20(18)21/h6-9,14,18,20H,5,10-13H2,1-4H3/t18-,20+/m1/s1
• InChIKey: WXNVFYIBELASJW-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7R)-3-ethyl-17-methyl-6-(propan-2-yl)-3,6,10-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),11,13,15-tetraene
• IUPAC Traditional name: atiprosin
• Synonyms: Atiprosin

Database IDs

• CAS Number: 89303-63-9
• PubChem SID: 162220317
• PubChem CID: 71770
• Chemspider ID: 64808
• Unique Ingredient Identifier: ALS52889WF
• Wikipedia Title: Atiprosin

CALCULATED PROPERTIES

• Molar Refractivity: 97.7055 cm^3
• Polarizability: 39.16916 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.112065
• LogD (pH = 7.4): 2.8833854
• Log P: 3.6557827

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled