7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one

C26H30N2O5 — CID 45133661

IUPAC7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
SMILESCC(=O)N1CCN(CC(O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C26H30N2O5/c1-18-23-9-8-22(32-17-21(30)16-27-10-12-28(13-11-27)19(2)29)15-25(23)33-26(31)24(18)14-20-6-4-3-5-7-20/h3-9,15,21,30H,10-14,16-17H2,1-2H3
InChIKeyPOIDGLBSTHSDRW-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.60
Rot. Bonds7

About 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one

7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one (PubChem CID 45133661) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
PubChem CID45133661
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
SMILESCC(=O)N1CCN(CC(O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1
InChIInChI=1S/C26H30N2O5/c1-18-23-9-8-22(32-17-21(30)16-27-10-12-28(13-11-27)19(2)29)15-25(23)33-26(31)24(18)14-20-6-4-3-5-7-20/h3-9,15,21,30H,10-14,16-17H2,1-2H3
InChIKeyPOIDGLBSTHSDRW-UHFFFAOYSA-N
XLogP2.60
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-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

Related Compounds

1-[3-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 45133659
1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516438
1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516428
1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide
CID 162516419
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516398
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
ethyl (2S)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1009323
7-[(2S)-2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 29133288

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one?
The IUPAC name of 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one (CID 45133661) is 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one.
What is the SMILES notation for 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one?
The canonical SMILES for 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one is CC(=O)N1CCN(CC(O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1.
What is the InChIKey of 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one?
The InChIKey is POIDGLBSTHSDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-18-23-9-8-22(32-17-21(30)16-27-10-12-28(13-11-27)19(2)29)15-25(23)33-26(31)24(18)14-20-6-4-3-5-7-20/h3-9,15,21,30H,10-14,16-17H2,1-2H3.
What are the key properties of 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one?
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one has a molecular weight of 450.54 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one is sourced from PubChem (CID 45133661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).