(1S,9R)-11-{2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228037
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: n12c([C@@H]3CN(C(=O)CC4(n5cccc5)CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CCCCC1)n1cccc1
• InChI: InChI=1S/C23H29N3O2/c27-21-8-6-7-20-19-13-18(16-26(20)21)15-24(17-19)22(28)14-23(9-2-1-3-10-23)25-11-4-5-12-25/h4-8,11-12,18-19H,1-3,9-10,13-17H2
• InChIKey: KYWMELQCIMOMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[1-(1H-pyrrol-1-yl)cyclohexyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[1-(pyrrol-1-yl)cyclohexyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283947
• PubChem CID: 71755156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2682703
• LogD (pH = 7.4): 2.2682755
• Log P: 2.2682757
• Molar Refractivity: 111.2518 cm^3
• Polarizability: 42.043633 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds