4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid

C40H48Cl2N4O5 — CID 158539346

IUPAC4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid
SMILESClc1cccc(CC2CCNCC2)c1.Cn1cc(CC(=O)N2CCC(Cc3cccc(Cl)c3)CC2)ccc1=O.Cn1cc(CC(=O)O)ccc1=O
InChIInChI=1S/C20H23ClN2O2.C12H16ClN.C8H9NO3/c1-22-14-17(5-6-19(22)24)13-20(25)23-9-7-15(8-10-23)11-16-3-2-4-18(21)12-16;13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;1-9-5-6(4-8(11)12)2-3-7(9)10/h2-6,12,14-15H,7-11,13H2,1H3;1-3,9-10,14H,4-8H2;2-3,5H,4H2,1H3,(H,11,12)
InChIKeyHOIDTUKISUQMTK-UHFFFAOYSA-N
MW735.75 g/mol
LogP5.96
Rot. Bonds8

About 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid

4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid (PubChem CID 158539346) has the molecular formula C40H48Cl2N4O5 and a molecular weight of 735.75 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid
PubChem CID158539346
Molecular FormulaC40H48Cl2N4O5
Molecular Weight735.75 g/mol
Exact Mass734.30
IUPAC Name4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid
SMILESClc1cccc(CC2CCNCC2)c1.Cn1cc(CC(=O)N2CCC(Cc3cccc(Cl)c3)CC2)ccc1=O.Cn1cc(CC(=O)O)ccc1=O
InChIInChI=1S/C20H23ClN2O2.C12H16ClN.C8H9NO3/c1-22-14-17(5-6-19(22)24)13-20(25)23-9-7-15(8-10-23)11-16-3-2-4-18(21)12-16;13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;1-9-5-6(4-8(11)12)2-3-7(9)10/h2-6,12,14-15H,7-11,13H2,1H3;1-3,9-10,14H,4-8H2;2-3,5H,4H2,1H3,(H,11,12)
InChIKeyHOIDTUKISUQMTK-UHFFFAOYSA-N
XLogP5.96
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.75
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119932156
N-[4-[(3-chlorophenyl)methyl]cyclohexyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 155153026
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
1-methyl-5-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]pyridin-2-one
CID 53191729
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid (CID 158539346) is 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid is Clc1cccc(CC2CCNCC2)c1.Cn1cc(CC(=O)N2CCC(Cc3cccc(Cl)c3)CC2)ccc1=O.Cn1cc(CC(=O)O)ccc1=O.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid?
The InChIKey is HOIDTUKISUQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2.C12H16ClN.C8H9NO3/c1-22-14-17(5-6-19(22)24)13-20(25)23-9-7-15(8-10-23)11-16-3-2-4-18(21)12-16;13-12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;1-9-5-6(4-8(11)12)2-3-7(9)10/h2-6,12,14-15H,7-11,13H2,1H3;1-3,9-10,14H,4-8H2;2-3,5H,4H2,1H3,(H,11,12).
What are the key properties of 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid?
4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid has a molecular weight of 735.75 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]piperidine;5-[2-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-methylpyridin-2-one;2-(1-methyl-6-oxo-3-pyridinyl)acetic acid is sourced from PubChem (CID 158539346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).