1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione

C22H25ClN2O3 — CID 15985961

IUPAC1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(Cc2ccc(Cl)cc2)CC1)c1ccc(=O)[nH]c1
InChIInChI=1S/C22H25ClN2O3/c23-19-7-4-16(5-8-19)14-17-10-12-25(13-11-17)22(28)3-1-2-20(26)18-6-9-21(27)24-15-18/h4-9,15,17H,1-3,10-14H2,(H,24,27)
InChIKeyUGRFZYWVLOSPAY-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.86
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione

1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione (PubChem CID 15985961) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione
PubChem CID15985961
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(Cc2ccc(Cl)cc2)CC1)c1ccc(=O)[nH]c1
InChIInChI=1S/C22H25ClN2O3/c23-19-7-4-16(5-8-19)14-17-10-12-25(13-11-17)22(28)3-1-2-20(26)18-6-9-21(27)24-15-18/h4-9,15,17H,1-3,10-14H2,(H,24,27)
InChIKeyUGRFZYWVLOSPAY-UHFFFAOYSA-N
XLogP3.86
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione (CID 15985961) is 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCC(Cc2ccc(Cl)cc2)CC1)c1ccc(=O)[nH]c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione?
The InChIKey is UGRFZYWVLOSPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c23-19-7-4-16(5-8-19)14-17-10-12-25(13-11-17)22(28)3-1-2-20(26)18-6-9-21(27)24-15-18/h4-9,15,17H,1-3,10-14H2,(H,24,27).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione?
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione has a molecular weight of 400.91 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione is sourced from PubChem (CID 15985961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).