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

C21H28N2O5 — CID 11931078

IUPACdimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C21H28N2O5/c1-27-20(25)15-9-10-16(21(26)28-2)17(12-15)22-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,22,24)/t14-,18-/m0/s1
InChIKeyNQOMCTZNMGFTCH-KSSFIOAISA-N
MW388.46 g/mol
LogP2.85
Rot. Bonds5

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

dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 11931078) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID11931078
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namedimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C21H28N2O5/c1-27-20(25)15-9-10-16(21(26)28-2)17(12-15)22-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,22,24)/t14-,18-/m0/s1
InChIKeyNQOMCTZNMGFTCH-KSSFIOAISA-N
XLogP2.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446511
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930996
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
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
dimethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 7819714
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 11931084
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 11931116
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
CID 11931200
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 11931448

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of 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) is dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1.
What is the InChIKey of dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is NQOMCTZNMGFTCH-KSSFIOAISA-N. The full InChI is InChI=1S/C21H28N2O5/c1-27-20(25)15-9-10-16(21(26)28-2)17(12-15)22-19(24)13-23-11-5-7-14-6-3-4-8-18(14)23/h9-10,12,14,18H,3-8,11,13H2,1-2H3,(H,22,24)/t14-,18-/m0/s1.
What are the key properties of dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 11931078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).