2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione

C25H21ClN4O3 — CID 55877621

IUPAC2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C25H21ClN4O3/c26-21-7-4-8-22(27-21)28-11-13-29(14-12-28)23(31)18-9-10-19-20(15-18)25(33)30(24(19)32)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2
InChIKeyIDNCZKXHLSROJR-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.49
Rot. Bonds4

About 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 55877621) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID55877621
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C25H21ClN4O3/c26-21-7-4-8-22(27-21)28-11-13-29(14-12-28)23(31)18-9-10-19-20(15-18)25(33)30(24(19)32)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2
InChIKeyIDNCZKXHLSROJR-UHFFFAOYSA-N
XLogP3.49
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 134100572
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119538971
(4-benzylpiperazin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574439
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941
5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-N,N-diethyl-2-methoxybenzenesulfonamide
CID 55860230

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 55877621) is 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCN(c2cccc(Cl)n2)CC1.
What is the InChIKey of 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is IDNCZKXHLSROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c26-21-7-4-8-22(27-21)28-11-13-29(14-12-28)23(31)18-9-10-19-20(15-18)25(33)30(24(19)32)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2.
What are the key properties of 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 460.92 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 55877621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).