6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid

C21H21ClN2O2 — CID 71556887

IUPAC6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid
SMILESCC(C)c1cccc(-c2c(C(=O)O)c(N(C)C)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26)
InChIKeyCKMUEMURCFDTSJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.44
Rot. Bonds4

About 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid

6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid (PubChem CID 71556887) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid
PubChem CID71556887
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid
SMILESCC(C)c1cccc(-c2c(C(=O)O)c(N(C)C)nc3ccc(Cl)cc23)c1
InChIInChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26)
InChIKeyCKMUEMURCFDTSJ-UHFFFAOYSA-N
XLogP5.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid (CID 71556887) is 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid is CC(C)c1cccc(-c2c(C(=O)O)c(N(C)C)nc3ccc(Cl)cc23)c1.
What is the InChIKey of 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid?
The InChIKey is CKMUEMURCFDTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-12(2)13-6-5-7-14(10-13)18-16-11-15(22)8-9-17(16)23-20(24(3)4)19(18)21(25)26/h5-12H,1-4H3,(H,25,26).
What are the key properties of 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid?
6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid has a molecular weight of 368.86 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(dimethylamino)-4-(3-propan-2-ylphenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 71556887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).