2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

C29H33N3O3 — CID 155547436

IUPAC2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C29H33N3O3/c1-35-24-12-8-11-23(21-24)31-19-17-30(18-20-31)15-4-2-3-5-16-32-28(33)25-13-6-9-22-10-7-14-26(27(22)25)29(32)34/h6-14,21H,2-5,15-20H2,1H3
InChIKeyKQYVDEWSKFDTLI-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.83
Rot. Bonds9

About 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155547436) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
PubChem CID155547436
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C29H33N3O3/c1-35-24-12-8-11-23(21-24)31-19-17-30(18-20-31)15-4-2-3-5-16-32-28(33)25-13-6-9-22-10-7-14-26(27(22)25)29(32)34/h6-14,21H,2-5,15-20H2,1H3
InChIKeyKQYVDEWSKFDTLI-UHFFFAOYSA-N
XLogP4.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-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-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (CID 155547436) is 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KQYVDEWSKFDTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-35-24-12-8-11-23(21-24)31-19-17-30(18-20-31)15-4-2-3-5-16-32-28(33)25-13-6-9-22-10-7-14-26(27(22)25)29(32)34/h6-14,21H,2-5,15-20H2,1H3.
What are the key properties of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 471.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155547436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).