3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C23H31BrN2O3 — CID 142038336

IUPAC3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(OCCCN3CCN(C)CC3)c(Br)c2)C1
InChIInChI=1S/C23H31BrN2O3/c1-17-12-19-16-29-22(27)23(19,14-17)15-18-4-5-21(20(24)13-18)28-11-3-6-26-9-7-25(2)8-10-26/h4-5,13,19H,1,3,6-12,14-16H2,2H3
InChIKeyKAEXRXFKIPHORC-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.52
Rot. Bonds7

About 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038336) has the molecular formula C23H31BrN2O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID142038336
Molecular FormulaC23H31BrN2O3
Molecular Weight463.42 g/mol
Exact Mass462.15
IUPAC Name3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(OCCCN3CCN(C)CC3)c(Br)c2)C1
InChIInChI=1S/C23H31BrN2O3/c1-17-12-19-16-29-22(27)23(19,14-17)15-18-4-5-21(20(24)13-18)28-11-3-6-26-9-7-25(2)8-10-26/h4-5,13,19H,1,3,6-12,14-16H2,2H3
InChIKeyKAEXRXFKIPHORC-UHFFFAOYSA-N
XLogP3.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-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

3a-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038162
3a-[[3-bromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038133
3a-[(3-bromo-4-hydroxyphenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392399
ethane;5-methylidene-3a-[[4-[2-oxo-3-[2-(3-piperidin-1-ylpropoxy)phenyl]propyl]phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038255
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
5-methylidene-3a-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392467
2-(3,5-dimethoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392254
1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
CID 170863606
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-2-thiophen-3-ylacetamide
CID 23392561

Frequently Asked Questions

What is the IUPAC name of 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038336) is 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(OCCCN3CCN(C)CC3)c(Br)c2)C1.
What is the InChIKey of 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is KAEXRXFKIPHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O3/c1-17-12-19-16-29-22(27)23(19,14-17)15-18-4-5-21(20(24)13-18)28-11-3-6-26-9-7-25(2)8-10-26/h4-5,13,19H,1,3,6-12,14-16H2,2H3.
What are the key properties of 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 463.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[[3-bromo-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).