3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one

C26H36N4O3 — CID 110081781

IUPAC3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H36N4O3/c1-22-10-14-27-30(22)17-11-24(31)29-18-12-26(13-19-29,21-33-23-8-4-2-5-9-23)20-25(32)28-15-6-3-7-16-28/h2,4-5,8-10,14H,3,6-7,11-13,15-21H2,1H3
InChIKeyPMOSFUDDVWPDPV-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.67
Rot. Bonds8

About 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one

3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 110081781) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID110081781
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C26H36N4O3/c1-22-10-14-27-30(22)17-11-24(31)29-18-12-26(13-19-29,21-33-23-8-4-2-5-9-23)20-25(32)28-15-6-3-7-16-28/h2,4-5,8-10,14H,3,6-7,11-13,15-21H2,1H3
InChIKeyPMOSFUDDVWPDPV-UHFFFAOYSA-N
XLogP3.67
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 110080420
2-[4-(phenoxymethyl)-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990479
2-[1-(6-methylpyridine-3-carbonyl)-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 155990482
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
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
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081613
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 155991731
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[1-(2-fluorophenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110081621
1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110079750

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one (CID 110081781) is 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one is Cc1ccnn1CCC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is PMOSFUDDVWPDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-22-10-14-27-30(22)17-11-24(31)29-18-12-26(13-19-29,21-33-23-8-4-2-5-9-23)20-25(32)28-15-6-3-7-16-28/h2,4-5,8-10,14H,3,6-7,11-13,15-21H2,1H3.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 452.60 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110081781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).