methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

C21H23N3O3S — CID 7177555

IUPACmethyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn[nH]c1-c1cccs1
InChIInChI=1S/C21H23N3O3S/c1-11-16(20(26)27-4)17(12-10-22-24-19(12)15-6-5-7-28-15)18-13(23-11)8-21(2,3)9-14(18)25/h5-7,10,16-17H,8-9H2,1-4H3,(H,22,24)/t16?,17-/m0/s1
InChIKeyPYJCBGYKBDONQQ-DJNXLDHESA-N
MW397.50 g/mol
LogP4.13
Rot. Bonds3

About methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7177555) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7177555
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namemethyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn[nH]c1-c1cccs1
InChIInChI=1S/C21H23N3O3S/c1-11-16(20(26)27-4)17(12-10-22-24-19(12)15-6-5-7-28-15)18-13(23-11)8-21(2,3)9-14(18)25/h5-7,10,16-17H,8-9H2,1-4H3,(H,22,24)/t16?,17-/m0/s1
InChIKeyPYJCBGYKBDONQQ-DJNXLDHESA-N
XLogP4.13
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7177563
methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7177558
methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6936348
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6982439
2-ethylsulfanylethyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7168309
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
methyl (4S)-2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966837
methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960435
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7177555) is methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn[nH]c1-c1cccs1.
What is the InChIKey of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is PYJCBGYKBDONQQ-DJNXLDHESA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-11-16(20(26)27-4)17(12-10-22-24-19(12)15-6-5-7-28-15)18-13(23-11)8-21(2,3)9-14(18)25/h5-7,10,16-17H,8-9H2,1-4H3,(H,22,24)/t16?,17-/m0/s1.
What are the key properties of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7177555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).