N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

• ChemBase ID: 227513
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c12c(nc3n(c1=O)CCC3)sc(c2C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n1c(n2)CCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O2S/c1-13-17-20(23-16-8-5-11-25(16)21(17)27)28-18(13)19(26)22-12-14-6-4-10-24-9-3-2-7-15(14)24/h14-15H,2-12H2,1H3,(H,22,26)/t14-,15+/m0/s1
• InChIKey: DEBQZEGGWDIEAL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-triene-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-triene-5-carboxamide

Database IDs

• PubChem SID: 164283423
• PubChem CID: 71754643

CALCULATED PROPERTIES

• Acid pKa: 13.594265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0182428
• LogD (pH = 7.4): 0.3636168
• Log P: 2.3298314
• Molar Refractivity: 112.2305 cm^3
• Polarizability: 41.58518 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds