N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide

• ChemBase ID: 221208
• Molecular Formular: C26H38N4O3
• Molecular Mass: 454.60492
• Monoisotopic Mass: 454.2943911
• SMILES: n12c([C@@H]3CN(C(=O)CCCC(=O)NC[C@H]4[C@@H]5N(CCC4)CCCC5)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCC(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H38N4O3/c31-24(27-15-20-6-5-13-28-12-2-1-7-22(20)28)9-4-10-25(32)29-16-19-14-21(18-29)23-8-3-11-26(33)30(23)17-19/h3,8,11,19-22H,1-2,4-7,9-10,12-18H2,(H,27,31)/t19-,20-,21-,22+/m0/s1
• InChIKey: WRIRMGCYTGRDFK-MYGLTJDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentanamide

Database IDs

• PubChem SID: 164277118
• PubChem CID: 42648749

CALCULATED PROPERTIES

• Acid pKa: 15.957847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9178839
• LogD (pH = 7.4): -1.5982925
• Log P: 0.45535034
• Molar Refractivity: 130.6899 cm^3
• Polarizability: 49.64774 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds