ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H30N2O4S — CID 143018517

IUPACethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-29-22(27)21-17(13-28-10-9-24)25-16-11-23(2,3)12-18(26)20(16)19(21)14-5-7-15(30)8-6-14/h5-8,19,25,30H,4,9-13,24H2,1-3H3
InChIKeyLDWVCUPUDXRJJF-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.10
Rot. Bonds7

About ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 143018517) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID143018517
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Nameethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-29-22(27)21-17(13-28-10-9-24)25-16-11-23(2,3)12-18(26)20(16)19(21)14-5-7-15(30)8-6-14/h5-8,19,25,30H,4,9-13,24H2,1-3H3
InChIKeyLDWVCUPUDXRJJF-UHFFFAOYSA-N
XLogP3.10
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018491
ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
CID 143018515
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
ethyl (4R)-2-ethyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099383
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780
ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11612291
2-ethoxyethyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 143018517) is ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S)cc1.
What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is LDWVCUPUDXRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-29-22(27)21-17(13-28-10-9-24)25-16-11-23(2,3)12-18(26)20(16)19(21)14-5-7-15(30)8-6-14/h5-8,19,25,30H,4,9-13,24H2,1-3H3.
What are the key properties of ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 143018517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).