N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)propanamide

• ChemBase ID: 226857
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1cn(c2c1cc(cc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CCc1ccc2c(c1)ncn2C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c1-24-15-23-18-13-16(7-9-20(18)24)8-10-21(26)22-14-17-5-4-12-25-11-3-2-6-19(17)25/h7,9,13,15,17,19H,2-6,8,10-12,14H2,1H3,(H,22,26)/t17-,19+/m0/s1
• InChIKey: UITRTFADCURFKT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(1-methyl-1,3-benzodiazol-5-yl)propanamide

Database IDs

• PubChem SID: 164282767
• PubChem CID: 71754005

CALCULATED PROPERTIES

• Acid pKa: 16.019732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2523354
• LogD (pH = 7.4): 0.36149383
• Log P: 2.4213274
• Molar Refractivity: 104.4752 cm^3
• Polarizability: 41.641945 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds