(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C18H16Cl2N2O3 — CID 18652954

IUPAC(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(C[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1ccccc1
InChIInChI=1S/C18H16Cl2N2O3/c19-11-8-13(20)17-10(6-15(18(24)25)22-14(17)9-11)7-16(23)21-12-4-2-1-3-5-12/h1-5,8-10,15,22H,6-7H2,(H,21,23)(H,24,25)/t10-,15-/m0/s1
InChIKeyOYIWRENTXLJIPF-BONVTDFDSA-N
MW379.24 g/mol
LogP4.37
Rot. Bonds4

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

(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 18652954) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID18652954
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Name(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(C[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1ccccc1
InChIInChI=1S/C18H16Cl2N2O3/c19-11-8-13(20)17-10(6-15(18(24)25)22-14(17)9-11)7-16(23)21-12-4-2-1-3-5-12/h1-5,8-10,15,22H,6-7H2,(H,21,23)(H,24,25)/t10-,15-/m0/s1
InChIKeyOYIWRENTXLJIPF-BONVTDFDSA-N
XLogP4.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid 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

(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
CID 66912493
5,7-dichloro-4-(naphthalene-2-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747384
5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747533
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 67691045
2-cyclopropyl-N-phenylacetamide
CID 60753326
(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54482143

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 18652954) is (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(C[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1ccccc1.
What is the InChIKey of (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is OYIWRENTXLJIPF-BONVTDFDSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c19-11-8-13(20)17-10(6-15(18(24)25)22-14(17)9-11)7-16(23)21-12-4-2-1-3-5-12/h1-5,8-10,15,22H,6-7H2,(H,21,23)(H,24,25)/t10-,15-/m0/s1.
What are the key properties of (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 379.24 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 18652954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).