2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione

C32H27N9O3 — CID 155103992

IUPAC2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C32H27N9O3/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44/h1-12,19-20,42H,13-18H2
InChIKeyDNDDQOLIGKXDAN-UHFFFAOYSA-N
MW585.63 g/mol
LogP3.49
Rot. Bonds6

About 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione (PubChem CID 155103992) has the molecular formula C32H27N9O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
PubChem CID155103992
Molecular FormulaC32H27N9O3
Molecular Weight585.63 g/mol
Exact Mass585.22
IUPAC Name2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C32H27N9O3/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44/h1-12,19-20,42H,13-18H2
InChIKeyDNDDQOLIGKXDAN-UHFFFAOYSA-N
XLogP3.49
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]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 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione (CID 155103992) is 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DNDDQOLIGKXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O3/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44/h1-12,19-20,42H,13-18H2.
What are the key properties of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione has a molecular weight of 585.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 155103992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).