N-[3-(morpholin-4-yl)propyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 181551
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCCCN4CCOCC4)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)NCCCN1CCOCC1
• InChI: InChI=1S/C22H32N4O4/c27-20(23-7-2-8-24-9-11-30-12-10-24)5-6-21(28)25-14-17-13-18(16-25)19-3-1-4-22(29)26(19)15-17/h1,3-4,17-18H,2,5-16H2,(H,23,27)/t17-,18+/m1/s1
• InChIKey: NTJDNXBMUSYIBK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164237461
• PubChem CID: 1761658

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.814242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0813768
• LogD (pH = 7.4): -1.7148731
• Log P: -1.5682113
• Molar Refractivity: 116.0654 cm^3
• Polarizability: 43.731483 Å^3
• Polar Surface Area: 82.19 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds