2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid

C46H49Br2ClN6O10 — CID 167605173

IUPAC2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid
SMILESCOCCCOc1cc2ncc(C(=O)N(C)C)c(Cl)c2cc1Br.COCCCOc1cc2ncc(C(=O)N(C)C)c(Nc3ccccc3C(=O)O)c2cc1Br.Nc1ccccc1C(=O)O
InChIInChI=1S/C23H24BrN3O5.C16H18BrClN2O3.C7H7NO2/c1-27(2)22(28)16-13-25-19-12-20(32-10-6-9-31-3)17(24)11-15(19)21(16)26-18-8-5-4-7-14(18)23(29)30;1-20(2)16(21)11-9-19-13-8-14(23-6-4-5-22-3)12(17)7-10(13)15(11)18;8-6-4-2-1-3-5(6)7(9)10/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26)(H,29,30);7-9H,4-6H2,1-3H3;1-4H,8H2,(H,9,10)
InChIKeyKHAXURWKKNPDLR-UHFFFAOYSA-N
MW1041.19 g/mol
LogP9.29
Rot. Bonds16

About 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid

2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid (PubChem CID 167605173) has the molecular formula C46H49Br2ClN6O10 and a molecular weight of 1041.19 g/mol. Its IUPAC name is 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid
PubChem CID167605173
Molecular FormulaC46H49Br2ClN6O10
Molecular Weight1041.19 g/mol
Exact Mass1038.16
IUPAC Name2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid
SMILESCOCCCOc1cc2ncc(C(=O)N(C)C)c(Cl)c2cc1Br.COCCCOc1cc2ncc(C(=O)N(C)C)c(Nc3ccccc3C(=O)O)c2cc1Br.Nc1ccccc1C(=O)O
InChIInChI=1S/C23H24BrN3O5.C16H18BrClN2O3.C7H7NO2/c1-27(2)22(28)16-13-25-19-12-20(32-10-6-9-31-3)17(24)11-15(19)21(16)26-18-8-5-4-7-14(18)23(29)30;1-20(2)16(21)11-9-19-13-8-14(23-6-4-5-22-3)12(17)7-10(13)15(11)18;8-6-4-2-1-3-5(6)7(9)10/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26)(H,29,30);7-9H,4-6H2,1-3H3;1-4H,8H2,(H,9,10)
InChIKeyKHAXURWKKNPDLR-UHFFFAOYSA-N
XLogP9.29
TPSA215.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.19
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid (CID 167605173) is 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid is COCCCOc1cc2ncc(C(=O)N(C)C)c(Cl)c2cc1Br.COCCCOc1cc2ncc(C(=O)N(C)C)c(Nc3ccccc3C(=O)O)c2cc1Br.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid?
The InChIKey is KHAXURWKKNPDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O5.C16H18BrClN2O3.C7H7NO2/c1-27(2)22(28)16-13-25-19-12-20(32-10-6-9-31-3)17(24)11-15(19)21(16)26-18-8-5-4-7-14(18)23(29)30;1-20(2)16(21)11-9-19-13-8-14(23-6-4-5-22-3)12(17)7-10(13)15(11)18;8-6-4-2-1-3-5(6)7(9)10/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,25,26)(H,29,30);7-9H,4-6H2,1-3H3;1-4H,8H2,(H,9,10).
What are the key properties of 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid?
2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid has a molecular weight of 1041.19 g/mol, XLogP of 9.29, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;6-bromo-4-chloro-7-(3-methoxypropoxy)-N,N-dimethylquinoline-3-carboxamide;2-[[6-bromo-3-(dimethylcarbamoyl)-7-(3-methoxypropoxy)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 167605173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).