1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C23H27N3O2 — CID 9255229

IUPAC1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ccncc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H27N3O2/c27-22(20-6-5-18-3-1-2-4-19(18)17-20)7-8-23(28)26-15-13-25(14-16-26)21-9-11-24-12-10-21/h5-6,9-12,17H,1-4,7-8,13-16H2
InChIKeyJIKSOUBWLMCOAH-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.27
Rot. Bonds5

About 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 9255229) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID9255229
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ccncc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H27N3O2/c27-22(20-6-5-18-3-1-2-4-19(18)17-20)7-8-23(28)26-15-13-25(14-16-26)21-9-11-24-12-10-21/h5-6,9-12,17H,1-4,7-8,13-16H2
InChIKeyJIKSOUBWLMCOAH-UHFFFAOYSA-N
XLogP3.27
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108741269
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[2-[4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55821153
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 38321798
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108729711
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 9255229) is 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ccncc2)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is JIKSOUBWLMCOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-22(20-6-5-18-3-1-2-4-19(18)17-20)7-8-23(28)26-15-13-25(14-16-26)21-9-11-24-12-10-21/h5-6,9-12,17H,1-4,7-8,13-16H2.
What are the key properties of 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 377.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 9255229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).