2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide

C21H19N5O6 — CID 108556047

IUPAC2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C21H19N5O6/c27-18(12-25-20(29)16-2-1-15(26(31)32)11-17(16)21(25)30)23-14-5-9-24(10-6-14)19(28)13-3-7-22-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,23,27)
InChIKeyDEJATXCOZRRXGA-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.01
Rot. Bonds5

About 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide (PubChem CID 108556047) has the molecular formula C21H19N5O6 and a molecular weight of 437.41 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
PubChem CID108556047
Molecular FormulaC21H19N5O6
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C21H19N5O6/c27-18(12-25-20(29)16-2-1-15(26(31)32)11-17(16)21(25)30)23-14-5-9-24(10-6-14)19(28)13-3-7-22-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,23,27)
InChIKeyDEJATXCOZRRXGA-UHFFFAOYSA-N
XLogP1.01
TPSA142.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557417
2-(1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 108551944
tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916751
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2693447
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 11933778
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
CID 108556866
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide (CID 108556047) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is DEJATXCOZRRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6/c27-18(12-25-20(29)16-2-1-15(26(31)32)11-17(16)21(25)30)23-14-5-9-24(10-6-14)19(28)13-3-7-22-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,23,27).
What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide?
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 437.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 108556047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).