1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C26H36ClN3O4 — CID 110079750

IUPAC1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H36ClN3O4/c27-21-6-4-7-22(18-21)34-20-26(19-25(33)28-12-2-1-3-13-28)10-16-30(17-11-26)24(32)9-15-29-14-5-8-23(29)31/h4,6-7,18H,1-3,5,8-17,19-20H2
InChIKeyVZSIFDFSJGZFFA-UHFFFAOYSA-N
MW490.04 g/mol
LogP3.74
Rot. Bonds8

About 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 110079750) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID110079750
Molecular FormulaC26H36ClN3O4
Molecular Weight490.04 g/mol
Exact Mass489.24
IUPAC Name1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H36ClN3O4/c27-21-6-4-7-22(18-21)34-20-26(19-25(33)28-12-2-1-3-13-28)10-16-30(17-11-26)24(32)9-15-29-14-5-8-23(29)31/h4,6-7,18H,1-3,5,8-17,19-20H2
InChIKeyVZSIFDFSJGZFFA-UHFFFAOYSA-N
XLogP3.74
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124943915
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 110079742
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 110079760
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079755
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079782
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
1-[4-[(3-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 110079921
3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 110081781
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 110079750) is 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CCCN1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is VZSIFDFSJGZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4/c27-21-6-4-7-22(18-21)34-20-26(19-25(33)28-12-2-1-3-13-28)10-16-30(17-11-26)24(32)9-15-29-14-5-8-23(29)31/h4,6-7,18H,1-3,5,8-17,19-20H2.
What are the key properties of 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 490.04 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 110079750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).