5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C20H20Cl2N2O3 — CID 19747629

IUPAC5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(CCCc1ccccc1)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C20H20Cl2N2O3/c21-13-9-14(22)19-15(10-13)23-17(20(26)27)11-16(19)24-18(25)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,16-17,23H,4,7-8,11H2,(H,24,25)(H,26,27)
InChIKeyDBAWGZLWFPLLGA-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.44
Rot. Bonds6

About 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 19747629) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID19747629
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(CCCc1ccccc1)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C20H20Cl2N2O3/c21-13-9-14(22)19-15(10-13)23-17(20(26)27)11-16(19)24-18(25)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,16-17,23H,4,7-8,11H2,(H,24,25)(H,26,27)
InChIKeyDBAWGZLWFPLLGA-UHFFFAOYSA-N
XLogP4.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698
(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
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
(2S,4S)-5-oxo-4-(4-phenylbutanoylamino)pyrrolidine-2-carboxylic acid
CID 102273253
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
5,7-dichloro-4-(naphthalene-2-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747384
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 19747485
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 67691045
methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 10884071
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 19747629) is 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(CCCc1ccccc1)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is DBAWGZLWFPLLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-13-9-14(22)19-15(10-13)23-17(20(26)27)11-16(19)24-18(25)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-10,16-17,23H,4,7-8,11H2,(H,24,25)(H,26,27).
What are the key properties of 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 407.30 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 19747629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).