N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

C20H18N6O6 — CID 108557417

IUPACN-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
SMILESO=C(NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1)c1cnccn1
InChIInChI=1S/C20H18N6O6/c27-17(11-25-19(29)14-2-1-13(26(31)32)9-15(14)20(25)30)24-7-3-12(4-8-24)23-18(28)16-10-21-5-6-22-16/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,23,28)
InChIKeyCSTZWUHSZVIJMF-UHFFFAOYSA-N
MW438.40 g/mol
LogP0.40
Rot. Bonds5

About N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide

N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide (PubChem CID 108557417) has the molecular formula C20H18N6O6 and a molecular weight of 438.40 g/mol. Its IUPAC name is N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
PubChem CID108557417
Molecular FormulaC20H18N6O6
Molecular Weight438.40 g/mol
Exact Mass438.13
IUPAC NameN-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
SMILESO=C(NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1)c1cnccn1
InChIInChI=1S/C20H18N6O6/c27-17(11-25-19(29)14-2-1-13(26(31)32)9-15(14)20(25)30)24-7-3-12(4-8-24)23-18(28)16-10-21-5-6-22-16/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,23,28)
InChIKeyCSTZWUHSZVIJMF-UHFFFAOYSA-N
XLogP0.40
TPSA155.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
CID 108556047
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916751
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
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
N-[1-(4-chlorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108562614
[3-[[1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927451
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557373

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide (CID 108557417) is N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide is O=C(NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1)c1cnccn1.
What is the InChIKey of N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide?
The InChIKey is CSTZWUHSZVIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O6/c27-17(11-25-19(29)14-2-1-13(26(31)32)9-15(14)20(25)30)24-7-3-12(4-8-24)23-18(28)16-10-21-5-6-22-16/h1-2,5-6,9-10,12H,3-4,7-8,11H2,(H,23,28).
What are the key properties of N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide?
N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide has a molecular weight of 438.40 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 108557417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).