3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

C26H30ClN3O3 — CID 54703759

IUPAC3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C26H30ClN3O3/c1-19-18-23(31)24(26(32)30(19)16-17-33-2)25(20-8-10-21(27)11-9-20)29-14-12-28(13-15-29)22-6-4-3-5-7-22/h3-11,18,25,31H,12-17H2,1-2H3
InChIKeySBEPQYBRFJHCEN-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.07
Rot. Bonds7

About 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54703759) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54703759
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCOCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C26H30ClN3O3/c1-19-18-23(31)24(26(32)30(19)16-17-33-2)25(20-8-10-21(27)11-9-20)29-14-12-28(13-15-29)22-6-4-3-5-7-22/h3-11,18,25,31H,12-17H2,1-2H3
InChIKeySBEPQYBRFJHCEN-UHFFFAOYSA-N
XLogP4.07
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54703759) is 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is COCCn1c(C)cc(O)c(C(c2ccc(Cl)cc2)N2CCN(c3ccccc3)CC2)c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is SBEPQYBRFJHCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-19-18-23(31)24(26(32)30(19)16-17-33-2)25(20-8-10-21(27)11-9-20)29-14-12-28(13-15-29)22-6-4-3-5-7-22/h3-11,18,25,31H,12-17H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 468.00 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(4-phenylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54703759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).