3-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]butanamide

• ChemBase ID: 221715
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c12n(c3c(n1)cc(NC(=O)CC(C)C)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: CC(CC(=O)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2)C
• InChI: InChI=1S/C25H37N5O/c1-18(2)14-25(31)26-20-8-9-23-21(15-20)27-24-17-28(12-13-30(23)24)16-19-6-5-11-29-10-4-3-7-22(19)29/h8-9,15,18-19,22H,3-7,10-14,16-17H2,1-2H3,(H,26,31)
• InChIKey: DOFKULVNRMZKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-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]butanamide
• IUPAC Traditional name: 3-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]butanamide

Database IDs

• PubChem SID: 164277625
• PubChem CID: 42648880

CALCULATED PROPERTIES

• Acid pKa: 13.648399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07872266
• LogD (pH = 7.4): 1.5717183
• Log P: 3.4351492
• Molar Refractivity: 126.3879 cm^3
• Polarizability: 49.79722 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds