N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanamide

• ChemBase ID: 228105
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H30N4O2/c27-21(23-15-16-7-6-14-26-13-4-3-10-19(16)26)12-5-11-20-24-18-9-2-1-8-17(18)22(28)25-20/h1-2,8-9,16,19H,3-7,10-15H2,(H,23,27)(H,24,25,28)/t16-,19+/m0/s1
• InChIKey: FFEYSIPRSWWECA-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

Database IDs

• PubChem SID: 164284015
• PubChem CID: 71755222

CALCULATED PROPERTIES

• Acid pKa: 10.049177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4767308
• LogD (pH = 7.4): -0.14927268
• Log P: 1.5057541
• Molar Refractivity: 111.5856 cm^3
• Polarizability: 42.040188 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds