(2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C13H13Cl2NO4 — CID 15168488

IUPAC(2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOC(=O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C13H13Cl2NO4/c1-20-11(17)3-6-2-10(13(18)19)16-9-5-7(14)4-8(15)12(6)9/h4-6,10,16H,2-3H2,1H3,(H,18,19)/t6-,10-/m1/s1
InChIKeySLPMRAQUZIESLS-LHLIQPBNSA-N
MW318.16 g/mol
LogP2.91
Rot. Bonds3

About (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168488) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168488
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name(2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOC(=O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C13H13Cl2NO4/c1-20-11(17)3-6-2-10(13(18)19)16-9-5-7(14)4-8(15)12(6)9/h4-6,10,16H,2-3H2,1H3,(H,18,19)/t6-,10-/m1/s1
InChIKeySLPMRAQUZIESLS-LHLIQPBNSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid with MolForge

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Related Compounds

7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 3757934
(4E)-4-[2-(4-acetamidoanilino)-2-oxoethylidene]-5,7-dichloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 9845769
(2R,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168486
Trans-2-carboxy-4-carboxymethyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline
CID 15168492
4-tert-Butoxycarbonylamino-5,7-dichloro-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168502
Trans-2-Carboxy-5,7-dichloro-4-acetylamino-1,2,3,4-tetrahydroquinoline
CID 15168508
4-Butyrylamino-5,7-dichloro-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168509
5,7-Dichloro-4-(cyclohexanecarbonyl-amino)-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168510
(4E)-5,7-dichloro-4-[2-[4-[(2-methylpropanoylamino)methyl]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 21831115
(4E)-4-(2-anilino-2-oxoethylidene)-5,7-dichloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 21831129
5,7-Dichloro-4-phenylcarbamoylmethyl-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 44301977
5,7-Dichloro-4-(2-cyclohexyl-acetylamino)-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168511

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168488) is (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COC(=O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is SLPMRAQUZIESLS-LHLIQPBNSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-20-11(17)3-6-2-10(13(18)19)16-9-5-7(14)4-8(15)12(6)9/h4-6,10,16H,2-3H2,1H3,(H,18,19)/t6-,10-/m1/s1.
What are the key properties of (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 318.16 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5,7-dichloro-4-(2-methoxy-2-oxoethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).