ethyl 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}carbamate

• ChemBase ID: 222273
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: n12c(nc3c1ccc(c3)NC(=O)OCC)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N5O3/c1-2-31-23(30)24-17-8-9-20-18(12-17)25-21-14-27(22(29)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,24,30)/t16-,19+/m0/s1
• InChIKey: BNAHVZVKZZZJKJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 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}carbamate
• IUPAC Traditional name: ethyl 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}carbamate

Database IDs

• PubChem SID: 164278183
• PubChem CID: 39377877

CALCULATED PROPERTIES

• Acid pKa: 12.806993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2966108
• LogD (pH = 7.4): 0.14932065
• Log P: 2.078873
• Molar Refractivity: 118.6647 cm^3
• Polarizability: 46.542175 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds