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

C23H27ClN4O4 — CID 11612291

IUPACethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN=[N+]=[N-])NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl
InChIInChI=1S/C23H27ClN4O4/c1-4-32-22(30)21-17(13-31-10-9-26-28-25)27-16-11-23(2,3)12-18(29)20(16)19(21)14-7-5-6-8-15(14)24/h5-8,19,27H,4,9-13H2,1-3H3
InChIKeyUSWARXPILUKRIO-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.81
Rot. Bonds8

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

ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 11612291) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID11612291
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Nameethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN=[N+]=[N-])NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl
InChIInChI=1S/C23H27ClN4O4/c1-4-32-22(30)21-17(13-31-10-9-26-28-25)27-16-11-23(2,3)12-18(29)20(16)19(21)14-7-5-6-8-15(14)24/h5-8,19,27H,4,9-13H2,1-3H3
InChIKeyUSWARXPILUKRIO-UHFFFAOYSA-N
XLogP4.81
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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Related Compounds

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-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 11840251
benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium
CID 158125511
ethyl (4R)-2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51614399
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018517
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 59046560
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 11612291) is ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCN=[N+]=[N-])NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl.
What is the InChIKey of ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is USWARXPILUKRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-4-32-22(30)21-17(13-31-10-9-26-28-25)27-16-11-23(2,3)12-18(29)20(16)19(21)14-7-5-6-8-15(14)24/h5-8,19,27H,4,9-13H2,1-3H3.
What are the key properties of ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11612291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).