[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

C22H26ClN4O2+ — CID 8004058

IUPAC[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C22H25ClN4O2/c23-19-8-6-17(7-9-19)21(28)27-11-3-4-18(16-27)22(29)26-14-12-25(13-15-26)20-5-1-2-10-24-20/h1-2,5-10,18H,3-4,11-16H2/p+1/t18-/m1/s1
InChIKeyNKVMZFYBUKMGHC-GOSISDBHSA-O
MW413.93 g/mol
LogP2.36
Rot. Bonds3

About [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone (PubChem CID 8004058) has the molecular formula C22H26ClN4O2+ and a molecular weight of 413.93 g/mol. Its IUPAC name is [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
PubChem CID8004058
Molecular FormulaC22H26ClN4O2+
Molecular Weight413.93 g/mol
Exact Mass413.17
IUPAC Name[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C22H25ClN4O2/c23-19-8-6-17(7-9-19)21(28)27-11-3-4-18(16-27)22(29)26-14-12-25(13-15-26)20-5-1-2-10-24-20/h1-2,5-10,18H,3-4,11-16H2/p+1/t18-/m1/s1
InChIKeyNKVMZFYBUKMGHC-GOSISDBHSA-O
XLogP2.36
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769153
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 119410324
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642
[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 32820227
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 120658106
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120658105
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31489709
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone (CID 8004058) is [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1.
What is the InChIKey of [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
The InChIKey is NKVMZFYBUKMGHC-GOSISDBHSA-O. The full InChI is InChI=1S/C22H25ClN4O2/c23-19-8-6-17(7-9-19)21(28)27-11-3-4-18(16-27)22(29)26-14-12-25(13-15-26)20-5-1-2-10-24-20/h1-2,5-10,18H,3-4,11-16H2/p+1/t18-/m1/s1.
What are the key properties of [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone has a molecular weight of 413.93 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 8004058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).