(2S)-4-[2-(cyclohex-1-en-1-yl)ethyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 201223
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCC1=CCCCC1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCC1=CCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-24-22-18(19-14-17(30-2)8-9-20(19)25-22)11-13-27(24)21(28)15-26(23(24)29)12-10-16-6-4-3-5-7-16/h6,8-9,14,25H,3-5,7,10-13,15H2,1-2H3/t24-/m0/s1
• InChIKey: HPICTCUROUEKGK-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(cyclohex-1-en-1-yl)ethyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[2-(cyclohex-1-en-1-yl)ethyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164257133
• PubChem CID: 6569694

CALCULATED PROPERTIES

• Log P: 2.58228
• Molar Refractivity: 116.4814 cm^3
• Polarizability: 45.65286 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.334277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.58228
• LogD (pH = 7.4): 2.58228

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds