2-methyl-N-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl]propanamide

• ChemBase ID: 221711
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: c12n(c3c(n1)cc(NC(=O)C(C)C)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2
• InChI: InChI=1S/C24H35N5O/c1-17(2)24(30)25-19-8-9-22-20(14-19)26-23-16-27(12-13-29(22)23)15-18-6-5-11-28-10-4-3-7-21(18)28/h8-9,14,17-18,21H,3-7,10-13,15-16H2,1-2H3,(H,25,30)
• InChIKey: RTSCTICDMHXMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277621
• PubChem CID: 42648879

CALCULATED PROPERTIES

• Acid pKa: 13.532928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26708734
• LogD (pH = 7.4): 1.3831224
• Log P: 3.2465477
• Molar Refractivity: 121.8128 cm^3
• Polarizability: 47.95208 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds