2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride

C29H29Cl2N3O2 — CID 16806055

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
SMILESCl.Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27N3O2.2ClH/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24;;/h1-8,11-16,27H,17-22H2;2*1H
InChIKeyDWDSSBKRVONUNV-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.54
Rot. Bonds5

About 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride

2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride (PubChem CID 16806055) has the molecular formula C29H29Cl2N3O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
PubChem CID16806055
Molecular FormulaC29H29Cl2N3O2
Molecular Weight522.48 g/mol
Exact Mass521.16
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
SMILESCl.Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27N3O2.2ClH/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24;;/h1-8,11-16,27H,17-22H2;2*1H
InChIKeyDWDSSBKRVONUNV-UHFFFAOYSA-N
XLogP4.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride (CID 16806055) is 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride is Cl.Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride?
The InChIKey is DWDSSBKRVONUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2.2ClH/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24;;/h1-8,11-16,27H,17-22H2;2*1H.
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride?
2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride has a molecular weight of 522.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 16806055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).