4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid

C17H29N3O5 — CID 110109075

IUPAC4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
SMILESCC(=O)N1CCN(CC2(O)CCCN(C(=O)CCC(=O)O)CC2)CC1
InChIInChI=1S/C17H29N3O5/c1-14(21)19-11-9-18(10-12-19)13-17(25)5-2-7-20(8-6-17)15(22)3-4-16(23)24/h25H,2-13H2,1H3,(H,23,24)
InChIKeyFVTWSORRFPKCIE-UHFFFAOYSA-N
MW355.44 g/mol
LogP-0.24
Rot. Bonds5

About 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid

4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid (PubChem CID 110109075) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
PubChem CID110109075
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
SMILESCC(=O)N1CCN(CC2(O)CCCN(C(=O)CCC(=O)O)CC2)CC1
InChIInChI=1S/C17H29N3O5/c1-14(21)19-11-9-18(10-12-19)13-17(25)5-2-7-20(8-6-17)15(22)3-4-16(23)24/h25H,2-13H2,1H3,(H,23,24)
InChIKeyFVTWSORRFPKCIE-UHFFFAOYSA-N
XLogP-0.24
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 110123164
4-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 124977540
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
CID 124971416
ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione
CID 172576329
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
CID 110123347
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
CID 125018230
1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132649094
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720
1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
CID 110123324
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660
N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 124973054
2-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]acetic acid
CID 65213418

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid (CID 110109075) is 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid is CC(=O)N1CCN(CC2(O)CCCN(C(=O)CCC(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid?
The InChIKey is FVTWSORRFPKCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-14(21)19-11-9-18(10-12-19)13-17(25)5-2-7-20(8-6-17)15(22)3-4-16(23)24/h25H,2-13H2,1H3,(H,23,24).
What are the key properties of 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid?
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid has a molecular weight of 355.44 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 110109075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).