3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile

C19H20N4O4 — CID 108533025

IUPAC3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)CC#N)CC3)cc2C1=O
InChIInChI=1S/C19H20N4O4/c1-12(2)23-18(26)14-4-3-13(11-15(14)19(23)27)17(25)22-9-7-21(8-10-22)16(24)5-6-20/h3-4,11-12H,5,7-10H2,1-2H3
InChIKeyNAYXWSYXGJOHRS-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.89
Rot. Bonds3

About 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 108533025) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID108533025
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)CC#N)CC3)cc2C1=O
InChIInChI=1S/C19H20N4O4/c1-12(2)23-18(26)14-4-3-13(11-15(14)19(23)27)17(25)22-9-7-21(8-10-22)16(24)5-6-20/h3-4,11-12H,5,7-10H2,1-2H3
InChIKeyNAYXWSYXGJOHRS-UHFFFAOYSA-N
XLogP0.89
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534932
N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-3-methylbutanamide
CID 108549524
2,2-dichloro-N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564460
5-(3-methoxypyrrolidine-1-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108754153
3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea
CID 108564466
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile (CID 108533025) is 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile is CC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)CC#N)CC3)cc2C1=O.
What is the InChIKey of 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is NAYXWSYXGJOHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12(2)23-18(26)14-4-3-13(11-15(14)19(23)27)17(25)22-9-7-21(8-10-22)16(24)5-6-20/h3-4,11-12H,5,7-10H2,1-2H3.
What are the key properties of 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 368.39 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108533025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).