N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 221732
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NC[C@H]4[C@@H]5N(CCC4)CCCC5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H36N4O3/c30-23(26-14-19-5-4-12-27-11-2-1-6-21(19)27)9-10-24(31)28-15-18-13-20(17-28)22-7-3-8-25(32)29(22)16-18/h3,7-8,18-21H,1-2,4-6,9-17H2,(H,26,30)/t18-,19-,20-,21+/m0/s1
• InChIKey: GHPGYLQPBJKRLB-XSDIEEQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164277642
• PubChem CID: 42648885

CALCULATED PROPERTIES

• Acid pKa: 15.915405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3624465
• LogD (pH = 7.4): -2.042861
• Log P: 0.010781671
• Molar Refractivity: 126.0889 cm^3
• Polarizability: 47.808777 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds