1-(6-piperidin-1-ylpyren-1-yl)butan-1-one

C25H25NO — CID 102133484

IUPAC1-(6-piperidin-1-ylpyren-1-yl)butan-1-one
SMILESCCCC(=O)c1ccc2ccc3c(N4CCCCC4)ccc4ccc1c2c43
InChIInChI=1S/C25H25NO/c1-2-6-23(27)19-11-7-17-9-13-21-22(26-15-4-3-5-16-26)14-10-18-8-12-20(19)24(17)25(18)21/h7-14H,2-6,15-16H2,1H3
InChIKeyGLLIQZGMLWSJFJ-UHFFFAOYSA-N
MW355.48 g/mol
LogP6.56
Rot. Bonds4

About 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one

1-(6-piperidin-1-ylpyren-1-yl)butan-1-one (PubChem CID 102133484) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-piperidin-1-ylpyren-1-yl)butan-1-one
PubChem CID102133484
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name1-(6-piperidin-1-ylpyren-1-yl)butan-1-one
SMILESCCCC(=O)c1ccc2ccc3c(N4CCCCC4)ccc4ccc1c2c43
InChIInChI=1S/C25H25NO/c1-2-6-23(27)19-11-7-17-9-13-21-22(26-15-4-3-5-16-26)14-10-18-8-12-20(19)24(17)25(18)21/h7-14H,2-6,15-16H2,1H3
InChIKeyGLLIQZGMLWSJFJ-UHFFFAOYSA-N
XLogP6.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-piperidin-1-ylphenyl)butan-1-one
CID 10489705
1-(4-piperidin-1-ylnaphthalen-1-yl)propan-1-one
CID 174478124
1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 168513808
4-pyrrolidin-1-ylnaphthalene-1-carboxylic acid
CID 11564970
1-(2-methyl-6-piperidin-1-yl-3-pyridinyl)propan-1-one
CID 102546217
1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
CID 3770054
ethyl 5-bromo-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 90128434
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 100939132
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
CID 59793636
5-amino-N-ethyl-2-piperidin-1-ylbenzamide
CID 100651237
N-(3-amino-4-pyrrolidin-1-ylphenyl)butanamide
CID 91676069

Frequently Asked Questions

What is the IUPAC name of 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one?
The IUPAC name of 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one (CID 102133484) is 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one.
What is the SMILES notation for 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one?
The canonical SMILES for 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one is CCCC(=O)c1ccc2ccc3c(N4CCCCC4)ccc4ccc1c2c43.
What is the InChIKey of 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one?
The InChIKey is GLLIQZGMLWSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO/c1-2-6-23(27)19-11-7-17-9-13-21-22(26-15-4-3-5-16-26)14-10-18-8-12-20(19)24(17)25(18)21/h7-14H,2-6,15-16H2,1H3.
What are the key properties of 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one?
1-(6-piperidin-1-ylpyren-1-yl)butan-1-one has a molecular weight of 355.48 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-piperidin-1-ylpyren-1-yl)butan-1-one is sourced from PubChem (CID 102133484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).