5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C18H17Cl2N3O3 — CID 19747444

IUPAC5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cccc(NC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1
InChIInChI=1S/C18H17Cl2N3O3/c1-9-3-2-4-11(5-9)21-18(26)23-14-8-15(17(24)25)22-13-7-10(19)6-12(20)16(13)14/h2-7,14-15,22H,8H2,1H3,(H,24,25)(H2,21,23,26)
InChIKeyKFPJTANOVZYLIQ-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.43
Rot. Bonds3

About 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 19747444) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID19747444
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1cccc(NC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1
InChIInChI=1S/C18H17Cl2N3O3/c1-9-3-2-4-11(5-9)21-18(26)23-14-8-15(17(24)25)22-13-7-10(19)6-12(20)16(13)14/h2-7,14-15,22H,8H2,1H3,(H,24,25)(H2,21,23,26)
InChIKeyKFPJTANOVZYLIQ-UHFFFAOYSA-N
XLogP4.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dichloro-4-[(3-nitrophenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747533
[(2R,4S)-5,7-dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinolin-2-yl] hydrogen carbonate
CID 66912493
(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-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690723
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 67691045
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea
CID 145147051
5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 57160192

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 19747444) is 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is Cc1cccc(NC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)c1.
What is the InChIKey of 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is KFPJTANOVZYLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-9-3-2-4-11(5-9)21-18(26)23-14-8-15(17(24)25)22-13-7-10(19)6-12(20)16(13)14/h2-7,14-15,22H,8H2,1H3,(H,24,25)(H2,21,23,26).
What are the key properties of 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 394.26 g/mol, XLogP of 4.43, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 19747444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).