1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

C27H39ClN4O4 — CID 124943915

IUPAC1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN3CCCCCC3=O)C2)CC1
InChIInChI=1S/C27H39ClN4O4/c1-29-13-15-30(16-14-29)25(34)18-27(21-36-23-8-5-7-22(28)17-23)10-6-12-32(20-27)26(35)19-31-11-4-2-3-9-24(31)33/h5,7-8,17H,2-4,6,9-16,18-21H2,1H3/t27-/m0/s1
InChIKeyBGCCBWSUTABZQV-MHZLTWQESA-N
MW519.09 g/mol
LogP2.89
Rot. Bonds7

About 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 124943915) has the molecular formula C27H39ClN4O4 and a molecular weight of 519.09 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID124943915
Molecular FormulaC27H39ClN4O4
Molecular Weight519.09 g/mol
Exact Mass518.27
IUPAC Name1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESCN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN3CCCCCC3=O)C2)CC1
InChIInChI=1S/C27H39ClN4O4/c1-29-13-15-30(16-14-29)25(34)18-27(21-36-23-8-5-7-22(28)17-23)10-6-12-32(20-27)26(35)19-31-11-4-2-3-9-24(31)33/h5,7-8,17H,2-4,6,9-16,18-21H2,1H3/t27-/m0/s1
InChIKeyBGCCBWSUTABZQV-MHZLTWQESA-N
XLogP2.89
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-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-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124959548
1-[3-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110079750
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 125025371
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012189
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125006887
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124947561
2-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-3-[(3-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124997157

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 124943915) is 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN3CCCCCC3=O)C2)CC1.
What is the InChIKey of 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is BGCCBWSUTABZQV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H39ClN4O4/c1-29-13-15-30(16-14-29)25(34)18-27(21-36-23-8-5-7-22(28)17-23)10-6-12-32(20-27)26(35)19-31-11-4-2-3-9-24(31)33/h5,7-8,17H,2-4,6,9-16,18-21H2,1H3/t27-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 519.09 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 124943915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).