dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate

C20H17NO5 — CID 631716

IUPACdimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(=O)n2ccccc2c1C(=O)OC
InChIInChI=1S/C20H17NO5/c1-25-19(23)16-14(12-13-8-4-3-5-9-13)18(22)21-11-7-6-10-15(21)17(16)20(24)26-2/h3-11H,12H2,1-2H3
InChIKeyJKJQSSHJRATRBZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.46
Rot. Bonds4

About dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate

dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate (PubChem CID 631716) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate
PubChem CID631716
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namedimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(=O)n2ccccc2c1C(=O)OC
InChIInChI=1S/C20H17NO5/c1-25-19(23)16-14(12-13-8-4-3-5-9-13)18(22)21-11-7-6-10-15(21)17(16)20(24)26-2/h3-11H,12H2,1-2H3
InChIKeyJKJQSSHJRATRBZ-UHFFFAOYSA-N
XLogP2.46
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate (CID 631716) is dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate is COC(=O)c1c(Cc2ccccc2)c(=O)n2ccccc2c1C(=O)OC.
What is the InChIKey of dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate?
The InChIKey is JKJQSSHJRATRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-25-19(23)16-14(12-13-8-4-3-5-9-13)18(22)21-11-7-6-10-15(21)17(16)20(24)26-2/h3-11H,12H2,1-2H3.
What are the key properties of dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate?
dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzyl-4-oxoquinolizine-1,2-dicarboxylate is sourced from PubChem (CID 631716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).