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}propanamide

• ChemBase ID: 222705
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: n12c(nc3c1ccc(c3)NC(=O)CC)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N5O2/c1-2-22(29)24-17-8-9-20-18(12-17)25-21-14-27(23(30)15-28(20)21)13-16-6-5-11-26-10-4-3-7-19(16)26/h8-9,12,16,19H,2-7,10-11,13-15H2,1H3,(H,24,29)/t16-,19+/m0/s1
• InChIKey: NVXMWPFVIMTPPT-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}propanamide
• 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}propanamide

Database IDs

• PubChem SID: 164278615
• PubChem CID: 39378406

CALCULATED PROPERTIES

• Acid pKa: 13.671858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5871574
• LogD (pH = 7.4): -0.126802
• Log P: 1.8033097
• Molar Refractivity: 116.9194 cm^3
• Polarizability: 45.84995 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds