1-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl]-3-(propan-2-yl)urea

• ChemBase ID: 221626
• Molecular Formular: C24H36N6O
• Molecular Mass: 424.58224
• Monoisotopic Mass: 424.2950598
• SMILES: c12n(c3c(n1)cc(NC(=O)NC(C)C)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: CC(NC(=O)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2)C
• InChI: InChI=1S/C24H36N6O/c1-17(2)25-24(31)26-19-8-9-22-20(14-19)27-23-16-28(12-13-30(22)23)15-18-6-5-11-29-10-4-3-7-21(18)29/h8-9,14,17-18,21H,3-7,10-13,15-16H2,1-2H3,(H2,25,26,31)
• InChIKey: MWHAEIYCMQZNGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]urea

Database IDs

• PubChem SID: 164277536
• PubChem CID: 42648855

CALCULATED PROPERTIES

• Acid pKa: 13.013571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.83911943
• LogD (pH = 7.4): 0.80330616
• Log P: 2.666539
• Molar Refractivity: 125.3522 cm^3
• Polarizability: 49.077175 Å^3
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds