2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione

C21H21N5O4 — CID 108534932

IUPAC2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)cc2C1=O
InChIInChI=1S/C21H21N5O4/c1-13(2)26-19(28)15-4-3-14(11-16(15)20(26)29)18(27)24-7-9-25(10-8-24)21(30)17-12-22-5-6-23-17/h3-6,11-13H,7-10H2,1-2H3
InChIKeyJBVLYUWNCDPXDV-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.08
Rot. Bonds3

About 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 108534932) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID108534932
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)cc2C1=O
InChIInChI=1S/C21H21N5O4/c1-13(2)26-19(28)15-4-3-14(11-16(15)20(26)29)18(27)24-7-9-25(10-8-24)21(30)17-12-22-5-6-23-17/h3-6,11-13H,7-10H2,1-2H3
InChIKeyJBVLYUWNCDPXDV-UHFFFAOYSA-N
XLogP1.08
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
2-chloro-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108569993
2,2-dichloro-N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564460
3,4-dihydro-2H-thiochromen-6-yl-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 110814249
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 108534932) is 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione is CC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)cc2C1=O.
What is the InChIKey of 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is JBVLYUWNCDPXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-13(2)26-19(28)15-4-3-14(11-16(15)20(26)29)18(27)24-7-9-25(10-8-24)21(30)17-12-22-5-6-23-17/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 407.43 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108534932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).