(2S)-12-methoxy-2-methyl-4-octyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 203934
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCCCCCC)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCCCCCCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C23H31N3O3/c1-4-5-6-7-8-9-13-25-21(27)23(2)20-17(12-14-26(23)22(25)28)18-15-16(29-3)10-11-19(18)24-20/h10-11,15,24H,4-9,12-14H2,1-3H3/t23-/m0/s1
• InChIKey: MPASIHQVJKBILT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-12-methoxy-2-methyl-4-octyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-12-methoxy-2-methyl-4-octyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164259844
• PubChem CID: 16401017

CALCULATED PROPERTIES

• Acid pKa: 15.333099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.369481
• LogD (pH = 7.4): 4.369481
• Log P: 4.369481
• Molar Refractivity: 112.9251 cm^3
• Polarizability: 44.780857 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds