methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C21H25NO6 — CID 981319

IUPACmethyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-11-16(21(24)28-5)17(18-13(22-11)7-6-8-14(18)23)12-9-10-15(25-2)20(27-4)19(12)26-3/h9-10,17,22H,6-8H2,1-5H3/t17-/m1/s1
InChIKeyYCLBZKVAXUUQMT-QGZVFWFLSA-N
MW387.43 g/mol
LogP2.85
Rot. Bonds5

About methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 981319) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID981319
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-11-16(21(24)28-5)17(18-13(22-11)7-6-8-14(18)23)12-9-10-15(25-2)20(27-4)19(12)26-3/h9-10,17,22H,6-8H2,1-5H3/t17-/m1/s1
InChIKeyYCLBZKVAXUUQMT-QGZVFWFLSA-N
XLogP2.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

butyl 2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105804
methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043768
(4S)-3-methyl-4-(2,3,4-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135897675
methyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982919
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848187
propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049416
methyl (4S)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 716545
(4S)-4-(2,3,4-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878410
(4R)-4-(2,3-dimethoxyphenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1339723
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230511
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 981319) is methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YCLBZKVAXUUQMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO6/c1-11-16(21(24)28-5)17(18-13(22-11)7-6-8-14(18)23)12-9-10-15(25-2)20(27-4)19(12)26-3/h9-10,17,22H,6-8H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 981319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).