(1R,2S,9S,10R)-N-(quinolin-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 219556
• Molecular Formular: C25H30N4S
• Molecular Mass: 418.5975
• Monoisotopic Mass: 418.21911798
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1c2c(nccc2)ccc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1cccc2c1cccn2
• InChI: InChI=1S/C25H30N4S/c30-25(27-22-9-3-8-21-20(22)7-4-11-26-21)29-13-5-6-17-14-18-15-19(24(17)29)16-28-12-2-1-10-23(18)28/h3-4,7-9,11,14,18-19,23-24H,1-2,5-6,10,12-13,15-16H2,(H,27,30)/t18-,19-,23-,24-/m1/s1
• InChIKey: PVKAJFSHLMPSIT-DJEYIWCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-(quinolin-5-yl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide
• IUPAC Traditional name: (1R,2S,9S,10R)-N-(quinolin-5-yl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide

Database IDs

• PubChem SID: 164275466
• PubChem CID: 16409456

CALCULATED PROPERTIES

• Acid pKa: 9.055339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80942357
• LogD (pH = 7.4): 2.1498575
• Log P: 3.4413843
• Molar Refractivity: 128.411 cm^3
• Polarizability: 50.57595 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds