ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H31N3O3 — CID 51414134

IUPACethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(CC)c1C
InChIInChI=1S/C22H31N3O3/c1-8-25-14(5)17(13(4)24-25)20-18(21(27)28-9-2)12(3)23-15-10-22(6,7)11-16(26)19(15)20/h20,23H,8-11H2,1-7H3/t20-/m1/s1
InChIKeyVFXHHRRSLXURAZ-HXUWFJFHSA-N
MW385.51 g/mol
LogP3.69
Rot. Bonds4

About ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 51414134) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID51414134
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(CC)c1C
InChIInChI=1S/C22H31N3O3/c1-8-25-14(5)17(13(4)24-25)20-18(21(27)28-9-2)12(3)23-15-10-22(6,7)11-16(26)19(15)20/h20,23H,8-11H2,1-7H3/t20-/m1/s1
InChIKeyVFXHHRRSLXURAZ-HXUWFJFHSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 40559285
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
ethyl 4-hydroxy-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 163183580
ethyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103346
ethyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099653
ethyl (4R)-4-(3-fluoro-4-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 92842836
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766
ethyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099369
ethyl (4S)-4-(4-bromothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103139
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017
ethyl 4-(5-bromofuran-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2834139

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 51414134) is ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(CC)c1C.
What is the InChIKey of ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VFXHHRRSLXURAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-8-25-14(5)17(13(4)24-25)20-18(21(27)28-9-2)12(3)23-15-10-22(6,7)11-16(26)19(15)20/h20,23H,8-11H2,1-7H3/t20-/m1/s1.
What are the key properties of ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 51414134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).