dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate

C21H23N2O5+ — CID 8876868

IUPACdimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[n+]2ccc3c(c2)CCCC3)cc(C(=O)OC)c1
InChIInChI=1S/C21H22N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h7-12H,3-6,13H2,1-2H3/p+1
InChIKeyULYASQRGRVCOLB-UHFFFAOYSA-O
MW383.42 g/mol
LogP2.06
Rot. Bonds5

About dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 8876868) has the molecular formula C21H23N2O5+ and a molecular weight of 383.42 g/mol. Its IUPAC name is dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID8876868
Molecular FormulaC21H23N2O5+
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Namedimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C[n+]2ccc3c(c2)CCCC3)cc(C(=O)OC)c1
InChIInChI=1S/C21H22N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h7-12H,3-6,13H2,1-2H3/p+1
InChIKeyULYASQRGRVCOLB-UHFFFAOYSA-O
XLogP2.06
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
CID 8876664
N-(3-methylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877099
N-(4-ethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877239
N-(5-methyl-1,2-oxazol-3-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876832
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
N-(2,4-dichlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877205
N-[2-(4-methoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877134
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877243
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate (CID 8876868) is dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C[n+]2ccc3c(c2)CCCC3)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ULYASQRGRVCOLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h7-12H,3-6,13H2,1-2H3/p+1.
What are the key properties of dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 383.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 8876868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).