2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

C29H38ClN3O2 — CID 70443429

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCCC2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H37N3O2.ClH/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;/h1-6,11-14,25-27H,7-10,15-22H2;1H
InChIKeyZSXJCKBVIUGHQE-UHFFFAOYSA-N
MW496.10 g/mol
LogP4.77
Rot. Bonds8

About 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride

2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (PubChem CID 70443429) has the molecular formula C29H38ClN3O2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
PubChem CID70443429
Molecular FormulaC29H38ClN3O2
Molecular Weight496.10 g/mol
Exact Mass495.27
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCCC2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H37N3O2.ClH/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;/h1-6,11-14,25-27H,7-10,15-22H2;1H
InChIKeyZSXJCKBVIUGHQE-UHFFFAOYSA-N
XLogP4.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.10
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride 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

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
4-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 15181797
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039
1-benzhydryl-4-octylpiperazine
CID 12006583
(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89360925
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride (CID 70443429) is 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is Cl.O=C1C2CCCCC2C(=O)N1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
The InChIKey is ZSXJCKBVIUGHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2.ClH/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;/h1-6,11-14,25-27H,7-10,15-22H2;1H.
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride?
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride has a molecular weight of 496.10 g/mol, XLogP of 4.77, 8 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)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 70443429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).