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

C23H21NO6 — CID 101223138

IUPACdimethyl (2S,11bR)-1',4'-dimethyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,3'-cyclohexa-1,4-diene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C=C(C)C(=O)C=C2C)O[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C23H21NO6/c1-13-12-23(14(2)11-17(13)25)18(21(26)28-3)19(22(27)29-4)24-10-9-15-7-5-6-8-16(15)20(24)30-23/h5-12,20H,1-4H3/t20-,23+/m1/s1
InChIKeyRPOMJRJQLWDJRY-OFNKIYASSA-N
MW407.42 g/mol
LogP2.82
Rot. Bonds2

About 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

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 (PubChem CID 101223138) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (2S,11bR)-1',4'-dimethyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,3'-cyclohexa-1,4-diene]-3,4-dicarboxylate
PubChem CID101223138
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namedimethyl (2S,11bR)-1',4'-dimethyl-6'-oxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,3'-cyclohexa-1,4-diene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C=C(C)C(=O)C=C2C)O[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C23H21NO6/c1-13-12-23(14(2)11-17(13)25)18(21(26)28-3)19(22(27)29-4)24-10-9-15-7-5-6-8-16(15)20(24)30-23/h5-12,20H,1-4H3/t20-,23+/m1/s1
InChIKeyRPOMJRJQLWDJRY-OFNKIYASSA-N
XLogP2.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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 (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
Methyl 2-cyano-2-phenyl-2,11b-dihydro-[1,3]oxazino[2,3-a]isoquinoline-3-carboxylate
CID 129707185
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
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
diethyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 135004837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)[C@@]2(C=C(C)C(=O)C=C2C)O[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of 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?
The InChIKey is RPOMJRJQLWDJRY-OFNKIYASSA-N. The full InChI is InChI=1S/C23H21NO6/c1-13-12-23(14(2)11-17(13)25)18(21(26)28-3)19(22(27)29-4)24-10-9-15-7-5-6-8-16(15)20(24)30-23/h5-12,20H,1-4H3/t20-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 407.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101223138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).