6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one

C20H19ClN3O3+ — CID 9226731

IUPAC6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H18ClN3O3/c21-15-1-2-18-16(11-15)17(25)12-19(27-18)20(26)24-9-7-23(8-10-24)13-14-3-5-22-6-4-14/h1-6,11-12H,7-10,13H2/p+1
InChIKeySFIYDTITRGZLBB-UHFFFAOYSA-O
MW384.84 g/mol
LogP1.38
Rot. Bonds3

About 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one

6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one (PubChem CID 9226731) has the molecular formula C20H19ClN3O3+ and a molecular weight of 384.84 g/mol. Its IUPAC name is 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one
PubChem CID9226731
Molecular FormulaC20H19ClN3O3+
Molecular Weight384.84 g/mol
Exact Mass384.11
IUPAC Name6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H18ClN3O3/c21-15-1-2-18-16(11-15)17(25)12-19(27-18)20(26)24-9-7-23(8-10-24)13-14-3-5-22-6-4-14/h1-6,11-12H,7-10,13H2/p+1
InChIKeySFIYDTITRGZLBB-UHFFFAOYSA-O
XLogP1.38
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]chromen-4-one
CID 90495108
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide
CID 8546439
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
1-(6-chloro-4-oxochromene-2-carbonyl)-4-(sulfamoylamino)piperidine
CID 166246994
6-chloro-2-[(3R)-3-methylpiperidine-1-carbonyl]chromen-4-one
CID 29201274
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
(5-chloro-1-benzofuran-2-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9474957
2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226241
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one?
The IUPAC name of 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one (CID 9226731) is 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one.
What is the SMILES notation for 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one?
The canonical SMILES for 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one?
The InChIKey is SFIYDTITRGZLBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClN3O3/c21-15-1-2-18-16(11-15)17(25)12-19(27-18)20(26)24-9-7-23(8-10-24)13-14-3-5-22-6-4-14/h1-6,11-12H,7-10,13H2/p+1.
What are the key properties of 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one?
6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one has a molecular weight of 384.84 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one is sourced from PubChem (CID 9226731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).