N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl}acetamide

• ChemBase ID: 222430
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n12c(nc3c1ccc(c3)NC(=O)C)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N5O2/c1-15(28)23-17-7-8-20-18(11-17)24-21-13-26(22(29)14-27(20)21)12-16-5-4-10-25-9-3-2-6-19(16)25/h7-8,11,16,19H,2-6,9-10,12-14H2,1H3,(H,23,28)/t16-,19+/m0/s1
• InChIKey: DCUIBMSSBAZLCQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}acetamide
• IUPAC Traditional name: N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}acetamide

Database IDs

• PubChem SID: 164278340
• PubChem CID: 39378086

CALCULATED PROPERTIES

• Acid pKa: 13.816686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.287917
• LogD (pH = 7.4): -0.827345
• Log P: 1.1027738
• Molar Refractivity: 112.2925 cm^3
• Polarizability: 44.007694 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds