1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one

C28H32N4O3 — CID 15987279

IUPAC1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2ncccc2c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIInChI=1S/C28H32N4O3/c33-27-21-31(28(34)23-7-12-26-22(20-23)6-4-13-29-26)17-18-32(27)24-8-10-25(11-9-24)35-19-5-16-30-14-2-1-3-15-30/h4,6-13,20H,1-3,5,14-19,21H2
InChIKeyVBUBCIIOQFNNEO-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.98
Rot. Bonds7

About 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one

1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one (PubChem CID 15987279) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one
PubChem CID15987279
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2ncccc2c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIInChI=1S/C28H32N4O3/c33-27-21-31(28(34)23-7-12-26-22(20-23)6-4-13-29-26)17-18-32(27)24-8-10-25(11-9-24)35-19-5-16-30-14-2-1-3-15-30/h4,6-13,20H,1-3,5,14-19,21H2
InChIKeyVBUBCIIOQFNNEO-UHFFFAOYSA-N
XLogP3.98
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one?
The IUPAC name of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one (CID 15987279) is 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one.
What is the SMILES notation for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one?
The canonical SMILES for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one is O=C(c1ccc2ncccc2c1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.
What is the InChIKey of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one?
The InChIKey is VBUBCIIOQFNNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-27-21-31(28(34)23-7-12-26-22(20-23)6-4-13-29-26)17-18-32(27)24-8-10-25(11-9-24)35-19-5-16-30-14-2-1-3-15-30/h4,6-13,20H,1-3,5,14-19,21H2.
What are the key properties of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one?
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one has a molecular weight of 472.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one is sourced from PubChem (CID 15987279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).