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

• ChemBase ID: 227958
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: n12c([C@@H]3CN(C(=O)CC4(n5cccc5)CCC(C(C)(C)C)CC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CCC(CC1)C(C)(C)C)n1cccc1
• InChI: InChI=1S/C27H37N3O2/c1-26(2,3)22-9-11-27(12-10-22,29-13-4-5-14-29)16-25(32)28-17-20-15-21(19-28)23-7-6-8-24(31)30(23)18-20/h4-8,13-14,20-22H,9-12,15-19H2,1-3H3
• InChIKey: HHUBVOMUZLNONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[4-tert-butyl-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-[4-tert-butyl-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: 164283868
• PubChem CID: 71755078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5869243
• LogD (pH = 7.4): 3.5869296
• Log P: 3.5869296
• Molar Refractivity: 129.4251 cm^3
• Polarizability: 49.412346 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds