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

C23H29NO3 — CID 7313765

IUPACethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1
InChIInChI=1S/C23H29NO3/c1-6-15-8-10-16(11-9-15)20-19(22(26)27-7-2)14(3)24-17-12-23(4,5)13-18(25)21(17)20/h8-11,19-20H,6-7,12-13H2,1-5H3/t19-,20-/m1/s1
InChIKeyDUNSXJSFTHQYIO-WOJBJXKFSA-N
MW367.49 g/mol
LogP4.63
Rot. Bonds4

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

ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7313765) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7313765
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1
InChIInChI=1S/C23H29NO3/c1-6-15-8-10-16(11-9-15)20-19(22(26)27-7-2)14(3)24-17-12-23(4,5)13-18(25)21(17)20/h8-11,19-20H,6-7,12-13H2,1-5H3/t19-,20-/m1/s1
InChIKeyDUNSXJSFTHQYIO-WOJBJXKFSA-N
XLogP4.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-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-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
propyl (4R)-4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089307
ethyl (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6970993
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085723
pentyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085716
2-ethylsulfanylethyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7090254
ethyl (4R)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7426878
butyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7452161
2-phenylethyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967766
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966457
ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967117

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7313765) is ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)[C@@H]1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1.
What is the InChIKey of ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is DUNSXJSFTHQYIO-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29NO3/c1-6-15-8-10-16(11-9-15)20-19(22(26)27-7-2)14(3)24-17-12-23(4,5)13-18(25)21(17)20/h8-11,19-20H,6-7,12-13H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7313765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).