N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide

C21H20N4O5 — CID 2963841

IUPACN-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C21H20N4O5/c1-23-20(27)15-7-6-14(12-16(15)21(23)28)22-19(26)13-5-8-17(18(11-13)25(29)30)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,26)
InChIKeySWGYXODAVHHGTG-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.06
Rot. Bonds4

About N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 2963841) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID2963841
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C21H20N4O5/c1-23-20(27)15-7-6-14(12-16(15)21(23)28)22-19(26)13-5-8-17(18(11-13)25(29)30)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,26)
InChIKeySWGYXODAVHHGTG-UHFFFAOYSA-N
XLogP3.06
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 2963841) is N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide is CN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is SWGYXODAVHHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-23-20(27)15-7-6-14(12-16(15)21(23)28)22-19(26)13-5-8-17(18(11-13)25(29)30)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,26).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 408.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 2963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).