2,5,7-trimethyl-2-{[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 202339
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C1(N2CC3(C(=O)C(C2)(CN1C3)C)C)(/C=C/1\C(=O)N(c2c1cccc2)C)C
• Canonical SMILES: O=C1N(C)c2c(/C/1=C/C1(C)N3CC4(CN1CC(C3)(C4=O)C)C)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-19-10-23-12-20(2,18(19)26)13-24(11-19)21(23,3)9-15-14-7-5-6-8-16(14)22(4)17(15)25/h5-9H,10-13H2,1-4H3/b15-9-
• InChIKey: WDWFTQNSEOGQHO-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-2-{[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2,5,7-trimethyl-2-{[(3Z)-1-methyl-2-oxoindol-3-ylidene]methyl}-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164258249
• PubChem CID: 1097643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2762456
• LogD (pH = 7.4): 2.584178
• Log P: 2.5899293
• Molar Refractivity: 101.6854 cm^3
• Polarizability: 39.182396 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds