(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C16H18BrN4O+ — CID 9226069

IUPAC(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C16H17BrN4O/c17-15-9-14(10-19-11-15)16(22)21-7-5-20(6-8-21)12-13-1-3-18-4-2-13/h1-4,9-11H,5-8,12H2/p+1
InChIKeyKAVLGMQXWDIGDP-UHFFFAOYSA-O
MW362.25 g/mol
LogP0.78
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226069) has the molecular formula C16H18BrN4O+ and a molecular weight of 362.25 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226069
Molecular FormulaC16H18BrN4O+
Molecular Weight362.25 g/mol
Exact Mass361.07
IUPAC Name(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C16H17BrN4O/c17-15-9-14(10-19-11-15)16(22)21-7-5-20(6-8-21)12-13-1-3-18-4-2-13/h1-4,9-11H,5-8,12H2/p+1
InChIKeyKAVLGMQXWDIGDP-UHFFFAOYSA-O
XLogP0.78
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180582
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 4741479
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
pyridin-4-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753894
[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226669
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393801
1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
CID 9226697

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226069) is (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cncc(Br)c1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is KAVLGMQXWDIGDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17BrN4O/c17-15-9-14(10-19-11-15)16(22)21-7-5-20(6-8-21)12-13-1-3-18-4-2-13/h1-4,9-11H,5-8,12H2/p+1.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 362.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).