N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

• ChemBase ID: 226598
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C23H29N3O4/c1-2-25-13-17(22(27)16-10-20-21(11-19(16)25)30-14-29-20)23(28)24-12-15-6-5-9-26-8-4-3-7-18(15)26/h10-11,13,15,18H,2-9,12,14H2,1H3,(H,24,28)/t15-,18+/m0/s1
• InChIKey: PIOBESFKYOPPQX-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

Database IDs

• PubChem SID: 164282508
• PubChem CID: 71753758

CALCULATED PROPERTIES

• Acid pKa: 14.9467125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8793016
• LogD (pH = 7.4): 0.79550856
• Log P: 2.2089772
• Molar Refractivity: 114.5447 cm^3
• Polarizability: 43.765762 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds