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

C21H29N3O3 — CID 40559285

IUPACethyl (4S)-4-(1-ethyl-5-methylpyrazol-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]1c1cnn(CC)c1C
InChIInChI=1S/C21H29N3O3/c1-7-24-13(4)14(11-22-24)18-17(20(26)27-8-2)12(3)23-15-9-21(5,6)10-16(25)19(15)18/h11,18,23H,7-10H2,1-6H3/t18-/m1/s1
InChIKeyQVAPUMNWSDIULB-GOSISDBHSA-N
MW371.48 g/mol
LogP3.38
Rot. Bonds4

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

ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 40559285) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID40559285
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl (4S)-4-(1-ethyl-5-methylpyrazol-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]1c1cnn(CC)c1C
InChIInChI=1S/C21H29N3O3/c1-7-24-13(4)14(11-22-24)18-17(20(26)27-8-2)12(3)23-15-9-21(5,6)10-16(25)19(15)18/h11,18,23H,7-10H2,1-6H3/t18-/m1/s1
InChIKeyQVAPUMNWSDIULB-GOSISDBHSA-N
XLogP3.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl (4R)-4-(3-fluoro-4-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 92842836
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
ethyl 4-(2-cyanophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 101482687
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 (4S)-4-(4-bromothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103139
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099379

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 40559285) is ethyl (4S)-4-(1-ethyl-5-methylpyrazol-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-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(1-ethyl-5-methylpyrazol-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]1c1cnn(CC)c1C.
What is the InChIKey of ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is QVAPUMNWSDIULB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-7-24-13(4)14(11-22-24)18-17(20(26)27-8-2)12(3)23-15-9-21(5,6)10-16(25)19(15)18/h11,18,23H,7-10H2,1-6H3/t18-/m1/s1.
What are the key properties of ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-4-(1-ethyl-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.38, 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-5-methylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 40559285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).