[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone

C25H29N3O3+2 — CID 7150272

IUPAC[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C25H27N3O3/c29-22(18-27-14-16-28(17-15-27)24-8-4-5-13-26-24)19-31-23-11-9-21(10-12-23)25(30)20-6-2-1-3-7-20/h1-13,22,29H,14-19H2/p+2/t22-/m1/s1
InChIKeyRMWIXUKKMWZLPB-JOCHJYFZSA-P
MW419.53 g/mol
LogP0.88
Rot. Bonds8

About [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone

[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone (PubChem CID 7150272) has the molecular formula C25H29N3O3+2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
PubChem CID7150272
Molecular FormulaC25H29N3O3+2
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C25H27N3O3/c29-22(18-27-14-16-28(17-15-27)24-8-4-5-13-26-24)19-31-23-11-9-21(10-12-23)25(30)20-6-2-1-3-7-20/h1-13,22,29H,14-19H2/p+2/t22-/m1/s1
InChIKeyRMWIXUKKMWZLPB-JOCHJYFZSA-P
XLogP0.88
TPSA68.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone with MolForge

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
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CID 2131436
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131460
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
CID 3502648
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9459459
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone (CID 7150272) is [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone?
The InChIKey is RMWIXUKKMWZLPB-JOCHJYFZSA-P. The full InChI is InChI=1S/C25H27N3O3/c29-22(18-27-14-16-28(17-15-27)24-8-4-5-13-26-24)19-31-23-11-9-21(10-12-23)25(30)20-6-2-1-3-7-20/h1-13,22,29H,14-19H2/p+2/t22-/m1/s1.
What are the key properties of [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone?
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone has a molecular weight of 419.53 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 7150272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).