1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone

C27H34N4O2 — CID 10366310

IUPAC1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)CN2CCN(C(=O)c3cccnc3)CC2)CC1
InChIInChI=1S/C27H34N4O2/c1-21-5-3-6-22(2)25(21)9-8-23-10-13-30(14-11-23)26(32)20-29-15-17-31(18-16-29)27(33)24-7-4-12-28-19-24/h3-9,12,19,23H,10-11,13-18,20H2,1-2H3/b9-8+
InChIKeyPCGVZZCTHRQSEQ-CMDGGOBGSA-N
MW446.60 g/mol
LogP3.41
Rot. Bonds5

About 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone

1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 10366310) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID10366310
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)CN2CCN(C(=O)c3cccnc3)CC2)CC1
InChIInChI=1S/C27H34N4O2/c1-21-5-3-6-22(2)25(21)9-8-23-10-13-30(14-11-23)26(32)20-29-15-17-31(18-16-29)27(33)24-7-4-12-28-19-24/h3-9,12,19,23H,10-11,13-18,20H2,1-2H3/b9-8+
InChIKeyPCGVZZCTHRQSEQ-CMDGGOBGSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone (CID 10366310) is 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone is Cc1cccc(C)c1/C=C/C1CCN(C(=O)CN2CCN(C(=O)c3cccnc3)CC2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is PCGVZZCTHRQSEQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-21-5-3-6-22(2)25(21)9-8-23-10-13-30(14-11-23)26(32)20-29-15-17-31(18-16-29)27(33)24-7-4-12-28-19-24/h3-9,12,19,23H,10-11,13-18,20H2,1-2H3/b9-8+.
What are the key properties of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
1-[4-[(E)-2-(2,6-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-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10366310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).