2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one

C23H28BrN3O2 — CID 11846562

IUPAC2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one
SMILESO=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccc(Br)cc12
InChIInChI=1S/C23H28BrN3O2/c24-18-7-8-22-20(17-18)23(29)19-5-1-2-6-21(19)27(22)10-4-3-9-25-11-13-26(14-12-25)15-16-28/h1-2,5-8,17,28H,3-4,9-16H2
InChIKeyDHJNPCMTTJRUEA-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.31
Rot. Bonds7

About 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one

2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one (PubChem CID 11846562) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one.

Molecular Properties

Compound Name2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one
PubChem CID11846562
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one
SMILESO=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccc(Br)cc12
InChIInChI=1S/C23H28BrN3O2/c24-18-7-8-22-20(17-18)23(29)19-5-1-2-6-21(19)27(22)10-4-3-9-25-11-13-26(14-12-25)15-16-28/h1-2,5-8,17,28H,3-4,9-16H2
InChIKeyDHJNPCMTTJRUEA-UHFFFAOYSA-N
XLogP3.31
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one?
The IUPAC name of 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one (CID 11846562) is 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one.
What is the SMILES notation for 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one?
The canonical SMILES for 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one is O=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccc(Br)cc12.
What is the InChIKey of 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one?
The InChIKey is DHJNPCMTTJRUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c24-18-7-8-22-20(17-18)23(29)19-5-1-2-6-21(19)27(22)10-4-3-9-25-11-13-26(14-12-25)15-16-28/h1-2,5-8,17,28H,3-4,9-16H2.
What are the key properties of 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one?
2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one has a molecular weight of 458.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-10-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl]acridin-9-one is sourced from PubChem (CID 11846562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).