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

C25H31ClN2O5 — CID 91431257

IUPACethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCNC(C)=O)N=C2CC(C)(C)CC(=O)C2C1c1ccccc1Cl
InChIInChI=1S/C25H31ClN2O5/c1-5-33-24(31)23-19(14-32-11-10-27-15(2)29)28-18-12-25(3,4)13-20(30)22(18)21(23)16-8-6-7-9-17(16)26/h6-9,21-22H,5,10-14H2,1-4H3,(H,27,29)
InChIKeyHFIGPXLJHYGHDV-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.85
Rot. Bonds8

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

ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91431257) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID91431257
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Nameethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(COCCNC(C)=O)N=C2CC(C)(C)CC(=O)C2C1c1ccccc1Cl
InChIInChI=1S/C25H31ClN2O5/c1-5-33-24(31)23-19(14-32-11-10-27-15(2)29)28-18-12-25(3,4)13-20(30)22(18)21(23)16-8-6-7-9-17(16)26/h6-9,21-22H,5,10-14H2,1-4H3,(H,27,29)
InChIKeyHFIGPXLJHYGHDV-UHFFFAOYSA-N
XLogP3.85
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 2-(2-aminoethoxymethyl)-4-(2-hydroxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91271313
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxy-3-pyridinyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91448244
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91070747
ethyl 7,7-dimethyl-5-oxo-2-(propoxymethyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90962812
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridazin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91037857
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-quinolin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91078533
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3-thiazol-4-yl)-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90715480
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
ethyl 2-(2-aminoethoxymethyl)-4-(1H-imidazol-5-yl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91036039
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91431257) is ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCNC(C)=O)N=C2CC(C)(C)CC(=O)C2C1c1ccccc1Cl.
What is the InChIKey of ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HFIGPXLJHYGHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-5-33-24(31)23-19(14-32-11-10-27-15(2)29)28-18-12-25(3,4)13-20(30)22(18)21(23)16-8-6-7-9-17(16)26/h6-9,21-22H,5,10-14H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91431257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).