1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone

C27H34N4O2 — CID 174479389

IUPAC1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(/C=C/C2CCN(C(=O)CN3CCN(C(=O)c4cccnc4)CC3)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-21-16-22(2)18-24(17-21)6-5-23-7-10-30(11-8-23)26(32)20-29-12-14-31(15-13-29)27(33)25-4-3-9-28-19-25/h3-6,9,16-19,23H,7-8,10-15,20H2,1-2H3/b6-5+
InChIKeyOECOILVGFADLOC-AATRIKPKSA-N
MW446.60 g/mol
LogP3.41
Rot. Bonds5

About 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone

1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 174479389) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID174479389
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(/C=C/C2CCN(C(=O)CN3CCN(C(=O)c4cccnc4)CC3)CC2)c1
InChIInChI=1S/C27H34N4O2/c1-21-16-22(2)18-24(17-21)6-5-23-7-10-30(11-8-23)26(32)20-29-12-14-31(15-13-29)27(33)25-4-3-9-28-19-25/h3-6,9,16-19,23H,7-8,10-15,20H2,1-2H3/b6-5+
InChIKeyOECOILVGFADLOC-AATRIKPKSA-N
XLogP3.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 10366310
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 59686413
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
[4-(3-methylphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95811353
(E)-3-cyclopentyl-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924523
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
1-(2-fluoro-5-methylphenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110366908
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone (CID 174479389) is 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone is Cc1cc(C)cc(/C=C/C2CCN(C(=O)CN3CCN(C(=O)c4cccnc4)CC3)CC2)c1.
What is the InChIKey of 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is OECOILVGFADLOC-AATRIKPKSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-21-16-22(2)18-24(17-21)6-5-23-7-10-30(11-8-23)26(32)20-29-12-14-31(15-13-29)27(33)25-4-3-9-28-19-25/h3-6,9,16-19,23H,7-8,10-15,20H2,1-2H3/b6-5+.
What are the key properties of 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 446.60 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 174479389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).