(2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide

C26H36N4O3 — CID 25023792

IUPAC(2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C26H36N4O3/c1-20(31)10-4-2-5-13-24(29-25(32)14-17-30-15-8-3-9-16-30)26(33)28-22-18-21-11-6-7-12-23(21)27-19-22/h6-7,11-12,18-19,24H,2-5,8-10,13-17H2,1H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeyZKZMSGBLAWUJMG-DEOSSOPVSA-N
MW452.60 g/mol
LogP4.07
Rot. Bonds12

About (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide

(2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide (PubChem CID 25023792) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide.

Molecular Properties

Compound Name(2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide
PubChem CID25023792
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C26H36N4O3/c1-20(31)10-4-2-5-13-24(29-25(32)14-17-30-15-8-3-9-16-30)26(33)28-22-18-21-11-6-7-12-23(21)27-19-22/h6-7,11-12,18-19,24H,2-5,8-10,13-17H2,1H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeyZKZMSGBLAWUJMG-DEOSSOPVSA-N
XLogP4.07
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
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 (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide?
The IUPAC name of (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide (CID 25023792) is (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide.
What is the SMILES notation for (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide?
The canonical SMILES for (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide is CC(=O)CCCCC[C@H](NC(=O)CCN1CCCCC1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide?
The InChIKey is ZKZMSGBLAWUJMG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-20(31)10-4-2-5-13-24(29-25(32)14-17-30-15-8-3-9-16-30)26(33)28-22-18-21-11-6-7-12-23(21)27-19-22/h6-7,11-12,18-19,24H,2-5,8-10,13-17H2,1H3,(H,28,33)(H,29,32)/t24-/m0/s1.
What are the key properties of (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide?
(2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide has a molecular weight of 452.60 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-oxo-2-(3-piperidin-1-ylpropanoylamino)-N-quinolin-3-ylnonanamide is sourced from PubChem (CID 25023792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).