(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 226984
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CC(C)C
• Canonical SMILES: CC(C[C@H](N1Cc2c(C1=O)cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C24H35N3O2/c1-17(2)14-22(27-16-19-8-3-4-10-20(19)24(27)29)23(28)25-15-18-9-7-13-26-12-6-5-11-21(18)26/h3-4,8,10,17-18,21-22H,5-7,9,11-16H2,1-2H3,(H,25,28)/t18-,21+,22-/m0/s1
• InChIKey: YTTCIZVZZGMEQV-BWAGFHJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

Database IDs

• PubChem SID: 164282894
• PubChem CID: 71754126

CALCULATED PROPERTIES

• Acid pKa: 15.074867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.194073
• LogD (pH = 7.4): 1.1255112
• Log P: 3.1791534
• Molar Refractivity: 116.4379 cm^3
• Polarizability: 45.01082 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds