11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-nitro-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one

• ChemBase ID: 222216
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n12c(nc3c1ccc([N+](=O)[O-])c3)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1Cn2c(CN1C[C@@H]1CCCN3[C@@H]1CCCC3)nc1c2ccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C20H25N5O3/c26-20-13-24-18-7-6-15(25(27)28)10-16(18)21-19(24)12-23(20)11-14-4-3-9-22-8-2-1-5-17(14)22/h6-7,10,14,17H,1-5,8-9,11-13H2/t14-,17+/m0/s1
• InChIKey: WUALZOSXAZASCL-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278126
• PubChem CID: 39377807

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5314829
• LogD (pH = 7.4): -0.120034546
• Log P: 1.8050476
• Molar Refractivity: 104.7542 cm^3
• Polarizability: 41.000546 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds