3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid

C21H19Br2N3O4 — CID 167586805

IUPAC3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1c(Nc2c(CN3CCOCC3)cnc3ccc(Br)cc23)ccc(Br)c1O
InChIInChI=1S/C21H19Br2N3O4/c22-13-1-3-16-14(9-13)19(12(10-24-16)11-26-5-7-30-8-6-26)25-17-4-2-15(23)20(27)18(17)21(28)29/h1-4,9-10,27H,5-8,11H2,(H,24,25)(H,28,29)
InChIKeyCBFJHRMICGFAGI-UHFFFAOYSA-N
MW537.21 g/mol
LogP4.74
Rot. Bonds5

About 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid

3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid (PubChem CID 167586805) has the molecular formula C21H19Br2N3O4 and a molecular weight of 537.21 g/mol. Its IUPAC name is 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid
PubChem CID167586805
Molecular FormulaC21H19Br2N3O4
Molecular Weight537.21 g/mol
Exact Mass534.97
IUPAC Name3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1c(Nc2c(CN3CCOCC3)cnc3ccc(Br)cc23)ccc(Br)c1O
InChIInChI=1S/C21H19Br2N3O4/c22-13-1-3-16-14(9-13)19(12(10-24-16)11-26-5-7-30-8-6-26)25-17-4-2-15(23)20(27)18(17)21(28)29/h1-4,9-10,27H,5-8,11H2,(H,24,25)(H,28,29)
InChIKeyCBFJHRMICGFAGI-UHFFFAOYSA-N
XLogP4.74
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.21
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid with MolForge

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Related Compounds

2-[[3-(aminomethyl)-6-(1,3-benzoxazol-7-yl)quinolin-4-yl]amino]benzoic acid;3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid;2-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]benzoic acid;2-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-6-hydroxybenzoic acid;2-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-6-methoxybenzoic acid
CID 167586801
2-acetamido-6-[(6-bromo-3-morpholin-4-ylsulfanylquinolin-4-yl)amino]benzoic acid
CID 155245532
6-bromo-4-(morpholin-4-ylamino)quinoline-3-carboxylic acid
CID 166645341
2-[[3-(morpholin-4-ylmethyl)-6-pyrrolo[3,2-c]pyridin-1-ylquinolin-4-yl]amino]benzoic acid
CID 167629684
3-[(6-bromo-3-morpholin-4-ylsulfonylquinolin-4-yl)amino]-1-oxidopyridin-1-ium-2-carboxylic acid
CID 164934864
6-bromo-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 728957
(4-bromophenyl)-[7-methyl-4-(morpholin-4-ylmethyl)furo[2,3-c]pyridin-2-yl]methanone
CID 71709369
6-bromo-4-morpholin-4-ylquinoline-3-carbaldehyde
CID 141453765
2-[(3,6-dibromoquinolin-4-yl)amino]ethanol
CID 143875719
4-amino-6-bromoquinoline-3-carboxylic acid;oxolane
CID 144956377
2-[[6-bromo-3-(1,3-oxazol-2-yl)quinolin-4-yl]amino]-6-methoxybenzoic acid
CID 155235413
4-bromo-2-hydroxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 66611704

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid (CID 167586805) is 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1c(Nc2c(CN3CCOCC3)cnc3ccc(Br)cc23)ccc(Br)c1O.
What is the InChIKey of 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is CBFJHRMICGFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2N3O4/c22-13-1-3-16-14(9-13)19(12(10-24-16)11-26-5-7-30-8-6-26)25-17-4-2-15(23)20(27)18(17)21(28)29/h1-4,9-10,27H,5-8,11H2,(H,24,25)(H,28,29).
What are the key properties of 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid?
3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 537.21 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[[6-bromo-3-(morpholin-4-ylmethyl)quinolin-4-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 167586805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).