dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate

C21H29N2O5+ — CID 11940620

IUPACdimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C21H28N2O5/c1-27-20(25)15-7-8-17(21(26)28-2)18(11-15)22-19(24)13-23-10-9-14-5-3-4-6-16(14)12-23/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,22,24)/p+1/t14-,16+/m0/s1
InChIKeyCIUBJTWIFHDJKL-GOEBONIOSA-O
MW389.47 g/mol
LogP1.29
Rot. Bonds5

About dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 11940620) has the molecular formula C21H29N2O5+ and a molecular weight of 389.47 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID11940620
Molecular FormulaC21H29N2O5+
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Namedimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C21H28N2O5/c1-27-20(25)15-7-8-17(21(26)28-2)18(11-15)22-19(24)13-23-10-9-14-5-3-4-6-16(14)12-23/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,22,24)/p+1/t14-,16+/m0/s1
InChIKeyCIUBJTWIFHDJKL-GOEBONIOSA-O
XLogP1.29
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
CID 11940744
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
CID 11920704
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11931078
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 11940857
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 11920500
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate (CID 11940620) is dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is CIUBJTWIFHDJKL-GOEBONIOSA-O. The full InChI is InChI=1S/C21H28N2O5/c1-27-20(25)15-7-8-17(21(26)28-2)18(11-15)22-19(24)13-23-10-9-14-5-3-4-6-16(14)12-23/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,22,24)/p+1/t14-,16+/m0/s1.
What are the key properties of dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 389.47 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 11940620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).