N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}acetamide

• ChemBase ID: 221633
• Molecular Formular: C23H32N4O4S
• Molecular Mass: 460.58958
• Monoisotopic Mass: 460.21442652
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CSCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc2nc(CSCC(=O)NC[C@@H]3CCCN4[C@@H]3CCCC4)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C23H32N4O4S/c1-30-19-10-16-17(11-20(19)31-2)25-21(26-23(16)29)13-32-14-22(28)24-12-15-6-5-9-27-8-4-3-7-18(15)27/h10-11,15,18H,3-9,12-14H2,1-2H3,(H,24,28)(H,25,26,29)/t15-,18+/m0/s1
• InChIKey: LCVVTZARYONMQS-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]sulfanyl}acetamide

Database IDs

• PubChem SID: 164277543
• PubChem CID: 29147862

CALCULATED PROPERTIES

• Acid pKa: 9.932195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2772524
• LogD (pH = 7.4): -0.95142925
• Log P: 0.62811166
• Molar Refractivity: 127.7301 cm^3
• Polarizability: 48.332035 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds