(2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide

C23H37N5O3 — CID 69317581

IUPAC(2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CN1CCN(C(C)C)CC1)C(=O)Nc1cccnc1
InChIInChI=1S/C23H37N5O3/c1-18(2)28-14-12-27(13-15-28)17-22(30)26-21(10-6-4-5-8-19(3)29)23(31)25-20-9-7-11-24-16-20/h7,9,11,16,18,21H,4-6,8,10,12-15,17H2,1-3H3,(H,25,31)(H,26,30)/t21-/m0/s1
InChIKeyIALAGQJHRDMOCE-NRFANRHFSA-N
MW431.58 g/mol
LogP2.07
Rot. Bonds12

About (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide

(2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide (PubChem CID 69317581) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide.

Molecular Properties

Compound Name(2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide
PubChem CID69317581
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name(2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CN1CCN(C(C)C)CC1)C(=O)Nc1cccnc1
InChIInChI=1S/C23H37N5O3/c1-18(2)28-14-12-27(13-15-28)17-22(30)26-21(10-6-4-5-8-19(3)29)23(31)25-20-9-7-11-24-16-20/h7,9,11,16,18,21H,4-6,8,10,12-15,17H2,1-3H3,(H,25,31)(H,26,30)/t21-/m0/s1
InChIKeyIALAGQJHRDMOCE-NRFANRHFSA-N
XLogP2.07
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide?
The IUPAC name of (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide (CID 69317581) is (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide.
What is the SMILES notation for (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide?
The canonical SMILES for (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide is CC(=O)CCCCC[C@H](NC(=O)CN1CCN(C(C)C)CC1)C(=O)Nc1cccnc1.
What is the InChIKey of (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide?
The InChIKey is IALAGQJHRDMOCE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-18(2)28-14-12-27(13-15-28)17-22(30)26-21(10-6-4-5-8-19(3)29)23(31)25-20-9-7-11-24-16-20/h7,9,11,16,18,21H,4-6,8,10,12-15,17H2,1-3H3,(H,25,31)(H,26,30)/t21-/m0/s1.
What are the key properties of (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide?
(2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide has a molecular weight of 431.58 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-oxo-2-[[2-(4-propan-2-ylpiperazin-1-yl)acetyl]amino]-N-pyridin-3-ylnonanamide is sourced from PubChem (CID 69317581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).