5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

C13H18BrN3O3 — CID 107223341

IUPAC5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1N1CCCN(CCO)CC1
InChIInChI=1S/C13H18BrN3O3/c14-10-8-11(13(19)20)12(15-9-10)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2,(H,19,20)
InChIKeyUKBYXCKNHUZWKQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.05
Rot. Bonds4

About 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (PubChem CID 107223341) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
PubChem CID107223341
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1N1CCCN(CCO)CC1
InChIInChI=1S/C13H18BrN3O3/c14-10-8-11(13(19)20)12(15-9-10)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2,(H,19,20)
InChIKeyUKBYXCKNHUZWKQ-UHFFFAOYSA-N
XLogP1.05
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 103580213
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 63005105
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55247393
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
(5-bromo-2-methyl-3-pyridinyl)-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 58207524
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
N-(5-bromo-2-pyridinyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetamide
CID 63312780
2-(azetidin-1-yl)-5-bromopyridine-3-carbothioamide
CID 130561173
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (CID 107223341) is 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1N1CCCN(CCO)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The InChIKey is UKBYXCKNHUZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c14-10-8-11(13(19)20)12(15-9-10)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2,(H,19,20).
What are the key properties of 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid has a molecular weight of 344.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107223341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).