methyl (1'R,2R,2'R)-2'-(2,4-dimethoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase ID: 201258
• Molecular Formular: C30H25NO6
• Molecular Mass: 495.5226
• Monoisotopic Mass: 495.16818753
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2c(cc(cc2)OC)OC)C(=O)OC)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1ccc(cc1OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C30H25NO6/c1-35-18-13-14-21(23(16-18)36-2)25-26(29(34)37-3)31-22-11-7-4-8-17(22)12-15-24(31)30(25)27(32)19-9-5-6-10-20(19)28(30)33/h4-16,24-26H,1-3H3/t24?,25-,26+/m0/s1
• InChIKey: MJCKIZLUEAJNBN-XBCLTQTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'R,2R,2'R)-2'-(2,4-dimethoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC Traditional name: methyl (1'R,2R,2'R)-2'-(2,4-dimethoxyphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

Database IDs

• PubChem SID: 164257168
• PubChem CID: 16399812

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.588856
• LogD (pH = 7.4): 4.588856
• Log P: 4.588856
• Molar Refractivity: 138.5433 cm^3
• Polarizability: 52.623333 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds