N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase ID: 221753
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)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)c2c1nc(C)cc2
• InChI: InChI=1S/C22H30N4O2/c1-3-25-14-18(20(27)17-10-9-15(2)24-21(17)25)22(28)23-13-16-7-6-12-26-11-5-4-8-19(16)26/h9-10,14,16,19H,3-8,11-13H2,1-2H3,(H,23,28)/t16-,19+/m0/s1
• InChIKey: KOBQJPWUSUOEJQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

Database IDs

• PubChem SID: 164277663
• PubChem CID: 29148148

CALCULATED PROPERTIES

• Acid pKa: 15.224549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0603452
• LogD (pH = 7.4): 0.6795328
• Log P: 2.093899
• Molar Refractivity: 111.5259 cm^3
• Polarizability: 42.156662 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds