dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate

C18H21NO6 — CID 23844197

IUPACdimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate
SMILESCOC(=O)C1=Cc2cc(O)c(OC)cc2C(C)N(C)C=C1C(=O)OC
InChIInChI=1S/C18H21NO6/c1-10-12-8-16(23-3)15(20)7-11(12)6-13(17(21)24-4)14(9-19(10)2)18(22)25-5/h6-10,20H,1-5H3
InChIKeyFQKPBLWLJVHWTD-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.02
Rot. Bonds3

About dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate

dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate (PubChem CID 23844197) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate
PubChem CID23844197
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate
SMILESCOC(=O)C1=Cc2cc(O)c(OC)cc2C(C)N(C)C=C1C(=O)OC
InChIInChI=1S/C18H21NO6/c1-10-12-8-16(23-3)15(20)7-11(12)6-13(17(21)24-4)14(9-19(10)2)18(22)25-5/h6-10,20H,1-5H3
InChIKeyFQKPBLWLJVHWTD-UHFFFAOYSA-N
XLogP2.02
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate?
The IUPAC name of dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate (CID 23844197) is dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate is COC(=O)C1=Cc2cc(O)c(OC)cc2C(C)N(C)C=C1C(=O)OC.
What is the InChIKey of dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate?
The InChIKey is FQKPBLWLJVHWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-10-12-8-16(23-3)15(20)7-11(12)6-13(17(21)24-4)14(9-19(10)2)18(22)25-5/h6-10,20H,1-5H3.
What are the key properties of dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate?
dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-hydroxy-9-methoxy-1,2-dimethyl-1H-2-benzazocine-4,5-dicarboxylate is sourced from PubChem (CID 23844197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).