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

C21H33N5O3 — CID 69321685

IUPAC(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)Nc1cccnc1
InChIInChI=1S/C21H33N5O3/c1-17(27)7-4-3-5-9-19(21(29)23-18-8-6-10-22-15-18)24-20(28)16-26-13-11-25(2)12-14-26/h6,8,10,15,19H,3-5,7,9,11-14,16H2,1-2H3,(H,23,29)(H,24,28)/t19-/m0/s1
InChIKeyJTIWJECXQHPPDK-IBGZPJMESA-N
MW403.53 g/mol
LogP1.29
Rot. Bonds11

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

(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide (PubChem CID 69321685) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide
PubChem CID69321685
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)Nc1cccnc1
InChIInChI=1S/C21H33N5O3/c1-17(27)7-4-3-5-9-19(21(29)23-18-8-6-10-22-15-18)24-20(28)16-26-13-11-25(2)12-14-26/h6,8,10,15,19H,3-5,7,9,11-14,16H2,1-2H3,(H,23,29)(H,24,28)/t19-/m0/s1
InChIKeyJTIWJECXQHPPDK-IBGZPJMESA-N
XLogP1.29
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.29
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)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide?
The IUPAC name of (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide (CID 69321685) is (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide.
What is the SMILES notation for (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide?
The canonical SMILES for (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide is CC(=O)CCCCC[C@H](NC(=O)CN1CCN(C)CC1)C(=O)Nc1cccnc1.
What is the InChIKey of (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide?
The InChIKey is JTIWJECXQHPPDK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N5O3/c1-17(27)7-4-3-5-9-19(21(29)23-18-8-6-10-22-15-18)24-20(28)16-26-13-11-25(2)12-14-26/h6,8,10,15,19H,3-5,7,9,11-14,16H2,1-2H3,(H,23,29)(H,24,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide?
(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide has a molecular weight of 403.53 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-8-oxo-N-pyridin-3-ylnonanamide is sourced from PubChem (CID 69321685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).