ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

C29H30N2O5 — CID 139216629

IUPACditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(C#N)(c2ccccc2)OC2c3ccccc3C=CN12
InChIInChI=1S/C29H30N2O5/c1-27(2,3)35-25(32)22-23(26(33)36-28(4,5)6)31-17-16-19-12-10-11-15-21(19)24(31)34-29(22,18-30)20-13-8-7-9-14-20/h7-17,24H,1-6H3
InChIKeyAPDOSDDOXRAECK-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.36
Rot. Bonds3

About ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate

ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (PubChem CID 139216629) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
PubChem CID139216629
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Nameditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(C#N)(c2ccccc2)OC2c3ccccc3C=CN12
InChIInChI=1S/C29H30N2O5/c1-27(2,3)35-25(32)22-23(26(33)36-28(4,5)6)31-17-16-19-12-10-11-15-21(19)24(31)34-29(22,18-30)20-13-8-7-9-14-20/h7-17,24H,1-6H3
InChIKeyAPDOSDDOXRAECK-UHFFFAOYSA-N
XLogP5.36
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-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 (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
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
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
dibutyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate
CID 139216630

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate (CID 139216629) is ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(C#N)(c2ccccc2)OC2c3ccccc3C=CN12.
What is the InChIKey of ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
The InChIKey is APDOSDDOXRAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-27(2,3)35-25(32)22-23(26(33)36-28(4,5)6)31-17-16-19-12-10-11-15-21(19)24(31)34-29(22,18-30)20-13-8-7-9-14-20/h7-17,24H,1-6H3.
What are the key properties of ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate?
ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate has a molecular weight of 486.57 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-cyano-2-phenyl-11bH-[1,3]oxazino[2,3-a]isoquinoline-3,4-dicarboxylate is sourced from PubChem (CID 139216629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).