(3aS,4S,6aR)-4-(5-oxo-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one

• ChemBase ID: 225620
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H26N4O2S/c26-19(8-4-3-7-18-20-17(12-28-18)23-21(27)24-20)25-10-9-16-14(11-25)13-5-1-2-6-15(13)22-16/h1-2,5-6,17-18,20,22H,3-4,7-12H2,(H2,23,24,27)/t17-,18-,20-/m0/s1
• InChIKey: CBXOPGGSUUGLQL-BJLQDIEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,6aR)-4-(5-oxo-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one
• IUPAC Traditional name: (3aS,4S,6aR)-4-(5-oxo-5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentyl)-hexahydrothieno[3,4-d]imidazolidin-2-one

Database IDs

• PubChem SID: 164281530
• PubChem CID: 30459997

CALCULATED PROPERTIES

• Acid pKa: 13.392883
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5142555
• LogD (pH = 7.4): 1.514256
• Log P: 1.5142565
• Molar Refractivity: 110.6631 cm^3
• Polarizability: 43.893272 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds