1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one

C25H29N5O — CID 155534301

IUPAC1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H29N5O/c31-24-21-10-5-8-20-9-6-11-22(23(20)21)30(24)15-4-2-1-3-14-28-16-18-29(19-17-28)25-26-12-7-13-27-25/h5-13H,1-4,14-19H2
InChIKeyVJGYBRVHAUSTAR-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.97
Rot. Bonds8

About 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one

1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one (PubChem CID 155534301) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
PubChem CID155534301
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H29N5O/c31-24-21-10-5-8-20-9-6-11-22(23(20)21)30(24)15-4-2-1-3-14-28-16-18-29(19-17-28)25-26-12-7-13-27-25/h5-13H,1-4,14-19H2
InChIKeyVJGYBRVHAUSTAR-UHFFFAOYSA-N
XLogP3.97
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one 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 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one (CID 155534301) is 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
The InChIKey is VJGYBRVHAUSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c31-24-21-10-5-8-20-9-6-11-22(23(20)21)30(24)15-4-2-1-3-14-28-16-18-29(19-17-28)25-26-12-7-13-27-25/h5-13H,1-4,14-19H2.
What are the key properties of 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one?
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one has a molecular weight of 415.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one is sourced from PubChem (CID 155534301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).