CID 159066935

C25H41BNO2Y — CID 159066935

IUPAC—
SMILESCC.CC.CC(=O)C1CCCC(Cn2ccc(=O)c3ccccc32)C1.CCC.[B].[Y]
InChIInChI=1S/C18H21NO2.C3H8.2C2H6.B.Y/c1-13(20)15-6-4-5-14(11-15)12-19-10-9-18(21)16-7-2-3-8-17(16)19;1-3-2;2*1-2;;/h2-3,7-10,14-15H,4-6,11-12H2,1H3;3H2,1-2H3;2*1-2H3;;
InChIKeyLPGYPKCJCQURHK-UHFFFAOYSA-N
MW487.33 g/mol
LogP6.48
Rot. Bonds3

About CID 159066935

CID 159066935 (PubChem CID 159066935) has the molecular formula C25H41BNO2Y and a molecular weight of 487.33 g/mol.

Molecular Properties

Compound NameCID 159066935
PubChem CID159066935
Molecular FormulaC25H41BNO2Y
Molecular Weight487.33 g/mol
Exact Mass487.23
IUPAC Name—
SMILESCC.CC.CC(=O)C1CCCC(Cn2ccc(=O)c3ccccc32)C1.CCC.[B].[Y]
InChIInChI=1S/C18H21NO2.C3H8.2C2H6.B.Y/c1-13(20)15-6-4-5-14(11-15)12-19-10-9-18(21)16-7-2-3-8-17(16)19;1-3-2;2*1-2;;/h2-3,7-10,14-15H,4-6,11-12H2,1H3;3H2,1-2H3;2*1-2H3;;
InChIKeyLPGYPKCJCQURHK-UHFFFAOYSA-N
XLogP6.48
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.33
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]quinolin-4-one
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1-(2-piperidin-1-ylethyl)quinolin-4-one
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ethyl 3-oxo-4-(4-oxoquinolin-1-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of CID 159066935?
The IUPAC name of CID 159066935 (CID 159066935) is not available.
What is the SMILES notation for CID 159066935?
The canonical SMILES for CID 159066935 is CC.CC.CC(=O)C1CCCC(Cn2ccc(=O)c3ccccc32)C1.CCC.[B].[Y].
What is the InChIKey of CID 159066935?
The InChIKey is LPGYPKCJCQURHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.C3H8.2C2H6.B.Y/c1-13(20)15-6-4-5-14(11-15)12-19-10-9-18(21)16-7-2-3-8-17(16)19;1-3-2;2*1-2;;/h2-3,7-10,14-15H,4-6,11-12H2,1H3;3H2,1-2H3;2*1-2H3;;.
What are the key properties of CID 159066935?
CID 159066935 has a molecular weight of 487.33 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159066935 is sourced from PubChem (CID 159066935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).