1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C28H38N2O8 — CID 51623805

IUPAC1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccc(C(C)=O)cc2OC)CC1
InChIInChI=1S/C28H38N2O8/c1-19(31)21-5-7-25(27(13-21)35-3)37-17-23(33)15-29-9-11-30(12-10-29)16-24(34)18-38-26-8-6-22(20(2)32)14-28(26)36-4/h5-8,13-14,23-24,33-34H,9-12,15-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyQUZKBGQFFMHUFJ-ZEQRLZLVSA-N
MW530.62 g/mol
LogP1.91
Rot. Bonds14

About 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 51623805) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID51623805
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Name1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccc(C(C)=O)cc2OC)CC1
InChIInChI=1S/C28H38N2O8/c1-19(31)21-5-7-25(27(13-21)35-3)37-17-23(33)15-29-9-11-30(12-10-29)16-24(34)18-38-26-8-6-22(20(2)32)14-28(26)36-4/h5-8,13-14,23-24,33-34H,9-12,15-18H2,1-4H3/t23-,24-/m0/s1
InChIKeyQUZKBGQFFMHUFJ-ZEQRLZLVSA-N
XLogP1.91
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone 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-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-[4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7304754
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514
4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 51640549
1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 17472543
4-[4-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55473353
1-[4-[(2R)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 94488286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 51623805) is 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccc(C(C)=O)cc2OC)CC1.
What is the InChIKey of 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is QUZKBGQFFMHUFJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-19(31)21-5-7-25(27(13-21)35-3)37-17-23(33)15-29-9-11-30(12-10-29)16-24(34)18-38-26-8-6-22(20(2)32)14-28(26)36-4/h5-8,13-14,23-24,33-34H,9-12,15-18H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 530.62 g/mol, XLogP of 1.91, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 51623805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).