6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one

C24H29BrN2O3 — CID 139462456

IUPAC6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one
SMILESCc1cc(OCCCN2CCN(C(C)C)CC2)c2oc3cc(Br)ccc3c(=O)c2c1
InChIInChI=1S/C24H29BrN2O3/c1-16(2)27-10-8-26(9-11-27)7-4-12-29-22-14-17(3)13-20-23(28)19-6-5-18(25)15-21(19)30-24(20)22/h5-6,13-16H,4,7-12H2,1-3H3
InChIKeyFPEQUQMUSJBEGU-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.81
Rot. Bonds6

About 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one

6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one (PubChem CID 139462456) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one.

Molecular Properties

Compound Name6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one
PubChem CID139462456
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC Name6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one
SMILESCc1cc(OCCCN2CCN(C(C)C)CC2)c2oc3cc(Br)ccc3c(=O)c2c1
InChIInChI=1S/C24H29BrN2O3/c1-16(2)27-10-8-26(9-11-27)7-4-12-29-22-14-17(3)13-20-23(28)19-6-5-18(25)15-21(19)30-24(20)22/h5-6,13-16H,4,7-12H2,1-3H3
InChIKeyFPEQUQMUSJBEGU-UHFFFAOYSA-N
XLogP4.81
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
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'}

Analyze 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one 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

N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
CID 139462412
6-bromo-4-methoxy-2-methylxanthen-9-one
CID 139462505
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[3-(2-bromo-6-fluorophenoxy)propyl]-4-propan-2-ylpiperazine
CID 171109357
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
4-methoxy-2-methyl-6-phenoxyxanthen-9-one
CID 139462389
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
CID 139462487
7-[5-(3-propan-2-ylimidazolidin-1-yl)pentoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 87480962
7-bromo-3-(chloromethyl)-2-methylchromen-4-one
CID 166500935

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one?
The IUPAC name of 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one (CID 139462456) is 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one.
What is the SMILES notation for 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one?
The canonical SMILES for 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one is Cc1cc(OCCCN2CCN(C(C)C)CC2)c2oc3cc(Br)ccc3c(=O)c2c1.
What is the InChIKey of 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one?
The InChIKey is FPEQUQMUSJBEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-16(2)27-10-8-26(9-11-27)7-4-12-29-22-14-17(3)13-20-23(28)19-6-5-18(25)15-21(19)30-24(20)22/h5-6,13-16H,4,7-12H2,1-3H3.
What are the key properties of 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one?
6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one has a molecular weight of 473.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]xanthen-9-one is sourced from PubChem (CID 139462456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).