5'-methoxy-1',3',3'-trimethyl-1',3'-dihydrospiro[[1,4]oxazino[3,2-f]quinoline-3,2'-indole]

• ChemBase ID: 186016
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)OC)C)Oc1c(N=C2)c2c(nccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)C(C)(C)C1(N2C)C=Nc2c(O1)ccc1c2cccn1
• InChI: InChI=1S/C22H21N3O2/c1-21(2)16-12-14(26-4)7-9-18(16)25(3)22(21)13-24-20-15-6-5-11-23-17(15)8-10-19(20)27-22/h5-13H,1-4H3
• InChIKey: NZVCJXAYMCGZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-methoxy-1',3',3'-trimethyl-1',3'-dihydrospiro[[1,4]oxazino[3,2-f]quinoline-3,2'-indole]
• IUPAC Traditional name: 5'-methoxy-1',3',3'-trimethylspiro[[1,4]oxazino[3,2-f]quinoline-3,2'-indole]

Database IDs

• PubChem SID: 164241926
• PubChem CID: 3719860

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8793926
• LogD (pH = 7.4): 4.8806124
• Log P: 4.880628
• Molar Refractivity: 106.4448 cm^3
• Polarizability: 41.104298 Å^3
• Polar Surface Area: 46.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds