2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate

C22H23NO9 — CID 134839500

IUPAC2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H23NO9/c1-5-30-20(26)22(21(27)31-6-2)15(18(24)28-3)16(19(25)29-4)23-12-11-13-9-7-8-10-14(13)17(23)32-22/h7-12,17H,5-6H2,1-4H3
InChIKeyWGLLABXRTPFVTM-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.47
Rot. Bonds6

About 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate

2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate (PubChem CID 134839500) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate
PubChem CID134839500
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)OC2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H23NO9/c1-5-30-20(26)22(21(27)31-6-2)15(18(24)28-3)16(19(25)29-4)23-12-11-13-9-7-8-10-14(13)17(23)32-22/h7-12,17H,5-6H2,1-4H3
InChIKeyWGLLABXRTPFVTM-UHFFFAOYSA-N
XLogP1.47
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-phenyl-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 102490357
dimethyl 2-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135003780
Dimethyl 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 129707268
dimethyl (2S,11bR)-1',4'-dimethyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,3'-cyclohexa-1,4-diene]-3,4-dicarboxylate
CID 101223138
dimethyl (11bR)-1',3'-ditert-butyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,5'-cyclohexa-1,3-diene]-3,4-dicarboxylate
CID 101223141
dimethyl (11bR)-1',3'-ditert-butyl-5'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,6'-cyclohexa-1,3-diene]-3,4-dicarboxylate
CID 101223142
2-Ethyl 3,4-dimethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3,4-tricarboxylate
CID 129732350
Triethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3,4-tricarboxylate
CID 129732408
Diethyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3-dicarboxylate
CID 129732415
2-Ethyl 3-methyl 2-methyl-2h-11bh-[1,3]oxazino [2,3-a]isoquinoline-2,3-dicarboxylate
CID 129732434
diethyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135004837
Di(tert-butyl) 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 139216629

Frequently Asked Questions

What is the IUPAC name of 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate?
The IUPAC name of 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate (CID 134839500) is 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate.
What is the SMILES notation for 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate?
The canonical SMILES for 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate is CCOC(=O)C1(C(=O)OCC)OC2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate?
The InChIKey is WGLLABXRTPFVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9/c1-5-30-20(26)22(21(27)31-6-2)15(18(24)28-3)16(19(25)29-4)23-12-11-13-9-7-8-10-14(13)17(23)32-22/h7-12,17H,5-6H2,1-4H3.
What are the key properties of 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate?
2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate has a molecular weight of 445.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O'-diethyl 3-O,4-O-dimethyl 11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2,3,4-tetracarboxylate is sourced from PubChem (CID 134839500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).