3-(2,2-dimethyloxan-4-yl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-one

• ChemBase ID: 185545
• Molecular Formular: C27H34N2O2S
• Molecular Mass: 450.63606
• Monoisotopic Mass: 450.23409934
• SMILES: n1(c(nc2c(c1=O)C1(Cc3c2cccc3)CCCC1)SCC(=C)C)C1CC(OCC1)(C)C
• Canonical SMILES: CC(=C)CSc1nc2c3ccccc3CC3(c2c(=O)n1C1CCOC(C1)(C)C)CCCC3
• InChI: InChI=1S/C27H34N2O2S/c1-18(2)17-32-25-28-23-21-10-6-5-9-19(21)15-27(12-7-8-13-27)22(23)24(30)29(25)20-11-14-31-26(3,4)16-20/h5-6,9-10,20H,1,7-8,11-17H2,2-4H3
• InChIKey: DSYGMULZJSSQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-one
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-one

Database IDs

• PubChem SID: 164241455
• PubChem CID: 2876097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.373311
• LogD (pH = 7.4): 5.373312
• Log P: 5.373312
• Molar Refractivity: 132.8948 cm^3
• Polarizability: 51.315342 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds