2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

C22H22N4O6 — CID 55900265

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(C(=O)N(Cc1cccnc1)CC1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H22N4O6/c1-14(25-21(28)17-7-2-8-18(26(30)31)19(17)22(25)29)20(27)24(13-16-6-4-10-32-16)12-15-5-3-9-23-11-15/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3
InChIKeyONOHTOGEVKODGJ-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.18
Rot. Bonds7

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 55900265) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
PubChem CID55900265
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(C(=O)N(Cc1cccnc1)CC1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H22N4O6/c1-14(25-21(28)17-7-2-8-18(26(30)31)19(17)22(25)29)20(27)24(13-16-6-4-10-32-16)12-15-5-3-9-23-11-15/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3
InChIKeyONOHTOGEVKODGJ-UHFFFAOYSA-N
XLogP2.18
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide (CID 55900265) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide is CC(C(=O)N(Cc1cccnc1)CC1CCCO1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is ONOHTOGEVKODGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-14(25-21(28)17-7-2-8-18(26(30)31)19(17)22(25)29)20(27)24(13-16-6-4-10-32-16)12-15-5-3-9-23-11-15/h2-3,5,7-9,11,14,16H,4,6,10,12-13H2,1H3.
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 438.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 55900265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).