5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione

C24H23N5O2 — CID 166093249

IUPAC5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C(=O)NC5=O)c3)cc2)CC1
InChIInChI=1S/C24H23N5O2/c1-28-8-10-29(11-9-28)18-5-2-15(3-6-18)17-13-20(22(25)26-14-17)16-4-7-19-21(12-16)24(31)27-23(19)30/h2-7,12-14H,8-11H2,1H3,(H2,25,26)(H,27,30,31)
InChIKeyBMCLWZXNXGPSMF-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.63
Rot. Bonds3

About 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione

5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione (PubChem CID 166093249) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
PubChem CID166093249
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C(=O)NC5=O)c3)cc2)CC1
InChIInChI=1S/C24H23N5O2/c1-28-8-10-29(11-9-28)18-5-2-15(3-6-18)17-13-20(22(25)26-14-17)16-4-7-19-21(12-16)24(31)27-23(19)30/h2-7,12-14H,8-11H2,1H3,(H2,25,26)(H,27,30,31)
InChIKeyBMCLWZXNXGPSMF-UHFFFAOYSA-N
XLogP2.63
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione (CID 166093249) is 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione is CN1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C(=O)NC5=O)c3)cc2)CC1.
What is the InChIKey of 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione?
The InChIKey is BMCLWZXNXGPSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-28-8-10-29(11-9-28)18-5-2-15(3-6-18)17-13-20(22(25)26-14-17)16-4-7-19-21(12-16)24(31)27-23(19)30/h2-7,12-14H,8-11H2,1H3,(H2,25,26)(H,27,30,31).
What are the key properties of 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione?
5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione has a molecular weight of 413.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 166093249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).