4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione

C19H22N4O5 — CID 35869396

IUPAC4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(C1CCN(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1)N1CCCC1
InChIInChI=1S/C19H22N4O5/c24-17(21-8-1-2-9-21)13-6-10-20(11-7-13)12-22-18(25)14-4-3-5-15(23(27)28)16(14)19(22)26/h3-5,13H,1-2,6-12H2
InChIKeyIGCOSLQODCFKPJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.48
Rot. Bonds4

About 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione

4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 35869396) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID35869396
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(C1CCN(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1)N1CCCC1
InChIInChI=1S/C19H22N4O5/c24-17(21-8-1-2-9-21)13-6-10-20(11-7-13)12-22-18(25)14-4-3-5-15(23(27)28)16(14)19(22)26/h3-5,13H,1-2,6-12H2
InChIKeyIGCOSLQODCFKPJ-UHFFFAOYSA-N
XLogP1.48
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
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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Related Compounds

2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 9319960
2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
CID 747319
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione
CID 17479744
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 27085133
N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 7563635
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
CID 27078841

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione (CID 35869396) is 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione is O=C(C1CCN(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1)N1CCCC1.
What is the InChIKey of 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is IGCOSLQODCFKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c24-17(21-8-1-2-9-21)13-6-10-20(11-7-13)12-22-18(25)14-4-3-5-15(23(27)28)16(14)19(22)26/h3-5,13H,1-2,6-12H2.
What are the key properties of 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 386.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 35869396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).