methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate

C19H27N2O3+ — CID 11931113

IUPACmethyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C19H26N2O3/c1-24-19(23)15-8-10-16(11-9-15)20-18(22)13-21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17H,2-7,12-13H2,1H3,(H,20,22)/p+1/t14-,17-/m0/s1
InChIKeyCHAGBZVCLFWTDW-YOEHRIQHSA-O
MW331.44 g/mol
LogP1.65
Rot. Bonds4

About methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 11931113) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID11931113
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Namemethyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C19H26N2O3/c1-24-19(23)15-8-10-16(11-9-15)20-18(22)13-21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17H,2-7,12-13H2,1H3,(H,20,22)/p+1/t14-,17-/m0/s1
InChIKeyCHAGBZVCLFWTDW-YOEHRIQHSA-O
XLogP1.65
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 11931005
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 11931269
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930995
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9135184
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]-N-cyclopentylbenzamide
CID 11931481
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate (CID 11931113) is methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is CHAGBZVCLFWTDW-YOEHRIQHSA-O. The full InChI is InChI=1S/C19H26N2O3/c1-24-19(23)15-8-10-16(11-9-15)20-18(22)13-21-12-4-6-14-5-2-3-7-17(14)21/h8-11,14,17H,2-7,12-13H2,1H3,(H,20,22)/p+1/t14-,17-/m0/s1.
What are the key properties of methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 331.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 11931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).